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
-0.5234 -3.2180 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1912 -2.1109 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5196 -0.8273 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8256 -0.7149 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4658 0.5321 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6797 1.6381 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6730 1.5472 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2934 0.3174 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6337 0.1479 -0.2303 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6038 0.1319 0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2485 0.2821 1.9362 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0121 -0.0514 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5014 -0.2246 -0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8566 -0.3974 -1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7283 -0.3944 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2746 -0.2228 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9200 -0.0557 1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8289 0.6408 0.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7862 0.6182 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3777 0.4914 -1.4646 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2115 0.7325 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0828 0.6988 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4509 0.7987 -0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9673 0.9403 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1115 0.9760 1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7441 0.8739 1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5165 -3.2369 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0492 -4.1746 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2839 -2.1695 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4660 -1.5500 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1109 2.6312 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2789 2.4223 -0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8265 -0.2288 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2673 -0.5353 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7830 -0.5265 -0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0016 -0.2285 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5813 0.0777 2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7073 0.5878 -2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0980 0.7680 -1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0229 1.0224 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5379 1.0884 2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0600 0.9022 2.0827 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