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
   -1.2734   -3.0688   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358   -2.4052   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660   -0.9798   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889   -0.5778    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802    0.7348    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950    1.6780    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    1.3277   -0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -0.0331   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -0.4285   -1.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499   -0.8143   -2.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675   -0.7454   -3.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989   -1.2706   -2.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9967   -1.6275   -3.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2887   -2.0733   -3.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8366   -2.1813   -1.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0757   -1.8376   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687   -1.3874   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463    1.1019    1.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815    1.4736    1.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593    1.4812   -0.2218 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5927    1.8586    1.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044    2.2210    1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8105    2.5716    2.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6427    2.5699    3.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284    2.2064    4.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4182    1.8552    3.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376   -4.1329   -0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -2.5467   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -2.9096   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -1.2989    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4744    2.7137    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    2.0835   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5301   -1.5282   -4.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8682   -2.3382   -4.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8582   -2.5295   -1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5167   -1.9263    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1796   -1.1199   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9767    2.2352    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7838    2.8638    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4437    2.8494    4.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2362    2.1860    5.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332    1.5584    3.6415 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