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
2.4064 1.8894 2.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1474 1.5668 2.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5339 1.0365 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8534 1.1565 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5262 0.6723 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7800 0.0289 -1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5914 -0.1178 -1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2456 0.3941 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6204 0.2128 -0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1901 -0.9334 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4143 -1.8133 0.9466 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6327 -1.0447 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1984 -2.1781 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5742 -2.2593 1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4038 -1.2742 0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8099 -0.1467 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4388 -0.0457 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8879 0.7731 -0.5971 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8048 -0.1839 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3625 -1.1701 0.4381 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2001 0.0539 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1409 -0.8603 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4952 -0.6963 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9062 0.4403 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9844 1.3686 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6509 1.1665 -1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1277 1.8153 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8291 2.2910 3.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5195 1.7057 2.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4138 1.6602 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2200 -0.3880 -2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2108 -0.6129 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5920 -3.0024 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0730 -3.1451 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4955 -1.3528 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4425 0.6490 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0106 0.8647 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8727 -1.7680 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2131 -1.4221 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9816 0.5437 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3207 2.2356 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8938 1.8903 -1.4510 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