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
5.7171 -0.5005 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0717 0.4421 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6632 0.3637 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1027 1.4508 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7822 1.3916 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9534 0.2909 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5470 -0.7373 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8962 -0.7306 0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3495 0.3156 -0.8948 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2728 -0.6750 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7729 -1.2416 -1.8808 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1367 -1.1485 -1.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8707 -1.5487 -2.8640 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5912 -0.4947 -0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4933 -0.2098 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7038 0.4267 1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9747 0.7546 1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0882 0.4706 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8890 -0.1580 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2327 -1.4089 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7675 -0.4061 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6548 1.3349 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7402 2.2998 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3258 2.2125 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0076 -1.6153 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3078 -1.5725 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8208 -1.5267 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8235 0.6484 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1465 1.2499 2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0961 0.7245 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7400 -0.4024 -0.9349 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