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
-2.3126 -2.5610 -0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1403 -2.2536 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4675 -0.9689 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9363 -0.9126 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6329 0.2720 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8981 1.4356 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4772 1.4125 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1764 0.1920 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5508 0.1710 -0.3218 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3963 0.3011 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8650 0.4442 1.8981 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8497 0.2772 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6424 0.4109 1.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0226 0.3971 1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6554 0.2411 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8579 0.1076 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4888 0.1236 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0107 0.3148 0.0916 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8616 0.3056 -0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3476 0.2553 -2.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3293 0.3530 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8758 0.4077 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2558 0.4516 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0900 0.4417 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5380 0.3868 -1.7816 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1596 0.3427 -1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0079 -1.8931 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6631 -3.5904 -0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5338 -3.0742 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4555 -1.8744 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3681 2.4244 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0432 2.3226 -0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1271 0.5334 2.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6080 0.5052 2.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7495 0.2254 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3466 -0.0136 -1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8527 0.0193 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2426 0.4165 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7119 0.4950 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1542 0.4757 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1933 0.3789 -2.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7734 0.3002 -2.9347 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