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
2.3547 -1.4121 -2.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1639 -1.5729 -1.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5176 -0.7385 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8671 -0.8701 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5775 -0.1358 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9338 0.7780 1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4166 0.9099 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1398 0.1728 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5049 0.3823 -0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4115 -0.2432 0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0016 -1.0227 1.7009 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8381 0.0401 0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7915 -0.5418 1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1268 -0.2504 1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5714 0.6175 0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6146 1.2044 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2807 0.9084 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9637 -0.3006 0.4850 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8639 0.4709 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3182 1.2993 -1.0558 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2936 0.3244 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1212 1.1075 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5082 0.9963 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0196 0.0616 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2162 -0.7371 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8312 -0.5873 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0019 -0.6135 -1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7334 -2.0991 -2.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6070 -2.4565 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3882 -1.5900 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5179 1.3414 1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9387 1.6232 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4684 -1.2396 2.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8847 -0.7160 1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5917 0.8672 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8662 1.8972 -1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5270 1.3666 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7520 1.8452 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1858 1.5984 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0967 -0.0145 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6767 -1.4378 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2209 -1.2333 1.3469 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