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
-5.5732 0.4718 1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9846 0.9752 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6346 0.6569 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8698 -0.2137 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5650 -0.5087 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9748 0.0421 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7752 0.9406 -1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0534 1.2197 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3086 -0.2014 -1.0362 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1922 -1.0540 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6271 -2.1078 -1.2252 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9917 -2.1374 -1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7358 -2.9384 -1.9620 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4962 -1.0418 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4326 -0.3934 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7054 0.6992 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9916 1.0817 1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0802 0.4341 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8228 -0.6425 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1348 -0.2286 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6101 0.7401 1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5467 1.6725 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2274 -0.7089 1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9839 -1.2115 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3399 1.3903 -2.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6890 1.9164 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7893 -1.5545 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8315 1.1976 1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1965 1.9279 1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1035 0.7434 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6576 -1.1672 -0.7080 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