Monomers
CID 151633418
Identifiers
IUPAC name
3-(4-ethenylphenoxy)-3H-2-benzofuran-1-one
InchI
InChI=1S/C16H12O3/c1-2-11-7-9-12(10-8-11)18-16-14-6-4-3-5-13(14)15(17)19-16/h2-10,16H,1H2
InchI Key
QQZSWYVSDHHCEW-UHFFFAOYSA-N
SMILES
C=Cc1ccc(cc1)OC1OC(=O)c2c1cccc2
Canonical SMILES
C=CC1=CC=C(C=C1)OC2C3=CC=CC=C3C(=O)O2
Isomeric SMILES
C=CC1=CC=C(C=C1)OC2C3=CC=CC=C3C(=O)O2
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C16H12O3
Heavy Atom Count
19
Molecular Weight
252.269
Exact Molecular Weight
252.0786
Valence Electrons
94
Radical Electrons
0
tPSA
35.53
MolLogP
3.5776
H Bond Acceptors
3
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
2
Aliphatic Heterocycles
1
Aromatic Heterocycles
0
Aliphatic Rings
1
Aromatic Rings
2
MOL File
RDKit 3D
31 33 0 0 0 0 0 0 0 0999 V2000
5.7750 1.1343 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8659 1.0539 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5240 0.5347 -0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5847 0.4608 -1.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3040 -0.0180 -1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9380 -0.4424 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8952 -0.3703 0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1627 0.1105 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2996 -0.9270 0.2039 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4052 -1.0974 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8109 -2.4280 -0.5481 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0441 -2.5250 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7445 -3.5487 0.2651 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4932 -1.1858 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5154 -0.3162 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6610 1.0589 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8105 1.5166 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8036 0.6430 1.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6717 -0.7170 0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6869 0.8552 1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7705 1.5323 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0895 1.3747 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8298 0.7863 -2.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5836 -0.0601 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5878 -0.7110 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8535 0.1377 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2107 -0.7758 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8541 1.7299 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9656 2.5890 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7238 1.0244 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4374 -1.4193 1.2472 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
6 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
8 3 1 0
15 10 1 0
19 14 1 0
1 20 1 0
1 21 1 0
2 22 1 0
4 23 1 0
5 24 1 0
7 25 1 0
8 26 1 0
10 27 1 0
16 28 1 0
17 29 1 0
18 30 1 0
19 31 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers