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
5.7435 -1.1762 1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9096 -0.1786 1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5841 -0.1462 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7728 0.9566 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4922 1.0063 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9845 -0.0342 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7967 -1.1653 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0723 -1.1925 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2561 -0.1063 -0.9735 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1934 0.9063 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4857 1.3064 -2.2381 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8341 1.1171 -2.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3955 1.3878 -3.5667 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4795 0.5830 -1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4898 0.4522 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8461 -0.0405 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1407 -0.3974 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1387 -0.2646 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8004 0.2276 -0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4943 -2.0718 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7399 -1.1667 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2452 0.7092 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1805 1.7820 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9434 1.9081 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4467 -2.0211 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6813 -2.0902 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8041 1.7549 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0746 -0.1461 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4225 -0.7841 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1438 -0.5464 0.5069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5818 0.3279 -1.7232 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