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
1.9963 2.8626 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8077 2.4470 0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3004 1.1025 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0983 0.9169 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6118 -0.3585 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7686 -1.4629 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5889 -1.2501 1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1358 0.0327 0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4999 0.1425 0.9886 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2304 0.0005 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5953 -0.2200 -1.2414 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6767 0.1238 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3101 0.3740 1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6908 0.4864 1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4841 0.3577 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8413 0.1055 -1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4604 -0.0064 -1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9986 -0.5182 0.8527 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5964 -0.7040 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8829 -0.7229 -1.4148 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0367 -0.8796 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8408 -0.8598 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1906 -1.0279 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7890 -1.2133 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9584 -1.2269 -1.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6028 -1.0630 -1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8083 2.2849 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2106 3.9429 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0929 3.2026 0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7440 1.7841 0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2216 -2.4409 1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -2.1064 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7380 0.4841 1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1567 0.6854 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5624 0.4498 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4479 0.0014 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9588 -0.2023 -2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4107 -0.7161 1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8084 -1.0111 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8733 -1.3436 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4271 -1.3734 -2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9711 -1.0793 -2.6634 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