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
   -2.3707   -0.0843    2.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155    0.0676    2.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -0.4087    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -0.5286    1.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132   -0.9601    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308   -1.3028   -1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5388   -1.1925   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775   -0.7466    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654   -0.6520    0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536    0.5192   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525    1.4746   -0.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6101    0.6074   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2175    1.7355   -0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5842    1.8473   -1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3691    0.8056   -0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7713   -0.3268   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3955   -0.4298   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936   -1.0813    0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.0082   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236    1.0526   -0.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -0.0805   -0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7707   -1.2263   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604   -1.2956   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9092   -0.2145   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2352    0.9402   -0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    1.0019   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110    0.3304    3.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185   -0.5762    2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512    0.6011    3.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -0.2700    2.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397   -1.6468   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834   -1.4566   -1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6150    2.5565   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0738    2.7320   -1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4490    0.8901   -0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3837   -1.1521    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9409   -1.3291    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -2.0763    0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6986   -2.2012    0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9895   -0.2822   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    1.7763   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3276    1.9225   -1.0859 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