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
5.5968 -1.0346 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0067 -0.8088 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6342 -0.3813 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8245 -0.1742 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4924 0.2410 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9660 0.4508 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7954 0.2392 1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0850 -0.1634 1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3251 0.8549 0.6927 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2515 1.1013 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7230 2.4177 -0.1487 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0683 2.4416 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7504 3.4840 0.2551 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5604 1.0790 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4910 0.2595 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6876 -1.0989 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9452 -1.6819 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0203 -0.8600 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8235 0.5037 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0869 -0.9139 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6270 -1.3540 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6134 -0.9604 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2216 -0.3348 -1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9767 0.3631 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3786 0.4055 2.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7618 -0.3386 2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8303 0.9322 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8485 -1.7427 -0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0653 -2.7393 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9906 -1.3135 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6861 1.1267 0.4680 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