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
-2.4185 2.6040 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2027 2.3061 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4440 1.1138 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9565 1.1946 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7452 0.1151 -0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1561 -1.0578 -1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2160 -1.1367 -1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0425 -0.0429 -0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4113 -0.1194 -1.0048 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2337 -0.6128 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6499 -0.9915 1.0525 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6831 -0.6857 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3313 -0.2729 -1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7118 -0.3456 -1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4729 -0.8453 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8328 -1.2607 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4575 -1.1815 0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1206 0.1647 -0.5191 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6731 -0.1736 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9237 -0.5110 1.6769 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1120 -0.1389 0.8905 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6466 -0.4793 2.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0131 -0.4403 2.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8223 -0.0680 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2780 0.2654 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9205 0.2306 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8385 3.5678 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0604 2.0132 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6668 3.0523 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4498 2.1038 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8020 -1.9157 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6857 -2.0369 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7671 0.1224 -2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2051 -0.0161 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5583 -0.8981 -0.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4323 -1.6461 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9646 -1.5145 1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9735 -0.7655 2.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4591 -0.7033 3.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8784 -0.0389 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8975 0.5573 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4587 0.4877 -1.1125 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