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
    0.5298   -2.7470    1.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937   -1.7200    1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246   -0.6040    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376   -0.5736    0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680    0.5024   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842    1.5328   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826    1.4981   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    0.4566   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    0.3864    0.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591   -0.1869   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580   -0.6522   -1.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870   -0.2181   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831    0.3161    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8148    0.3072    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7045   -0.2483    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2354   -0.7847   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8961   -0.7728   -1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337    0.4486   -0.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7516    0.9234    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3226    1.4639    1.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1713    0.7853    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1653    1.2364    0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4985    1.0862    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8898    0.4777   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9136    0.0255   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5906    0.1816   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127   -2.8431    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -3.5665    2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -1.6984    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -1.4064    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696    2.3835   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    2.3346   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718    0.7502    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1310    0.7404    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7810   -0.2780    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9123   -1.2294   -1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5030   -1.1960   -2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8963    1.7185    1.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2910    1.4460    1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9429    0.3589   -0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1978   -0.4490   -2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8250   -0.1857   -1.7459 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