Monomers

Dibenzoic acid 2-vinyl-1,4-phenylene ester

Identifiers

IUPAC name
(4-benzoyloxy-3-ethenylphenyl) benzoate
InchI
InChI=1S/C22H16O4/c1-2-16-15-19(25-21(23)17-9-5-3-6-10-17)13-14-20(16)26-22(24)18-11-7-4-8-12-18/h2-15H,1H2
InchI Key
YJGIXTKLKQBPHL-UHFFFAOYSA-N
SMILES
C=Cc1cc(ccc1OC(=O)c1ccccc1)OC(=O)c1ccccc1
Canonical SMILES
C=CC1=C(C=CC(=C1)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3
Isomeric SMILES
C=CC1=C(C=CC(=C1)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3
Resources

Structures

2D Structure
3D Structure

Molecular Formula and Computed Descriptors

Molecular Formula
C22H16O4
Heavy Atom Count
26
Molecular Weight
344.366
Exact Molecular Weight
344.1049
Valence Electrons
128
Radical Electrons
0
tPSA
52.6
MolLogP
4.768
H Bond Acceptors
4
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
3
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
3

MOL File


     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
    0.9236    2.3044    2.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751    1.3499    1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623    0.3502    1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960    0.3448    1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -0.6461    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -1.6267    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -1.6193   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289   -0.6319    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -0.6102    0.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052    0.0887   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    0.7201   -1.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    0.0988   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273   -0.5800    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9014   -0.6001    0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5304    0.0844   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7709    0.7602   -1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167    0.7762   -1.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927   -0.7195    0.8735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507   -0.1062   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156    0.5563   -0.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1096   -0.2153    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6829   -0.9412    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0465   -1.0724    1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8894   -0.4548    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3225    0.2738   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9429    0.4041   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172    2.4426    2.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    3.0696    3.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    1.3641    1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    1.0699    1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3124   -2.3983   -0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964   -2.3988   -0.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358   -1.1206    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4817   -1.1337    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957    0.1098   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2923    1.2955   -2.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    1.3129   -2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0377   -1.4324    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4390   -1.6569    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9475   -0.5591    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9760    0.7634   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5506    0.9839   -1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
  8  3  1  0
 17 12  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  4 30  1  0
  6 31  1  0
  7 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
 25 41  1  0
 26 42  1  0
M  END

Similar Monomers

Structure
Similarity
IUPAC name
MF
Copolymers