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
    0.6127   -2.2090   -2.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -1.3624   -1.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512   -0.6597   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686   -0.8558   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -0.1891    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252    0.6845    1.4377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6166    0.8932    1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    0.2394    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    0.4215   -0.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162   -0.3163    0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085   -1.2063    1.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045   -0.0210    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2890    0.9793   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5902    1.2629   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6495    0.5609   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3696   -0.4501    0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608   -0.7232    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141   -0.4251    0.8941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    0.3593    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103    1.2522   -0.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712    0.1582    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6837   -0.8077    1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0457   -0.9663    1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9492   -0.1721    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4356    0.7974   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0718    0.9502   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4230   -2.4691   -2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495   -2.7366   -3.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828   -1.1746   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -1.5325   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802    1.2330    2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    1.5934    1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4454    1.5331   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8210    2.0463   -1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6754    0.7657   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1927   -1.0248    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191   -1.5025    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9607   -1.4357    1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4348   -1.7349    2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0290   -0.3099    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1219    1.4394   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6643    1.7132   -0.9222 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