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
5.8239 -1.0155 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0149 -0.6945 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6208 -0.3060 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8550 0.0159 -1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5259 0.3882 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8894 0.4634 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6557 0.1408 1.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9750 -0.2286 1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4009 0.8152 0.4007 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3136 1.1669 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8327 2.4525 -0.4216 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1876 2.4084 -0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0044 3.3653 -0.0821 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6110 1.0234 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4931 0.2639 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6100 -1.1285 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8168 -1.7734 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9408 -1.0086 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8287 0.3614 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4667 -1.0032 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8544 -1.3002 0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4320 -0.7244 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3020 -0.0262 -2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9450 0.6357 -1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2072 0.1810 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5756 -0.4811 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8967 1.1398 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7155 -1.7119 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8880 -2.8646 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8876 -1.5251 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.9702 -0.0537 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