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