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
5.5022 1.6796 0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9317 0.5266 1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5755 0.1723 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0479 -1.0771 0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7922 -1.4777 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9728 -0.5827 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4586 0.6525 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7679 1.0269 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2841 -0.9871 -0.4254 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2131 -0.2258 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5915 -0.9487 -2.2632 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9243 -1.2458 -2.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6137 -1.8832 -3.0559 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4719 -0.7004 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4612 -0.0843 -0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6662 0.5440 0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9301 0.5233 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9747 -0.0986 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7525 -0.7116 -0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5087 1.9251 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9631 2.4371 0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5532 -0.1797 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7119 -1.7326 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4055 -2.4677 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9052 1.4057 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1110 2.0070 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8484 0.7965 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8135 1.0211 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1205 1.0091 2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9860 -0.1119 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5554 -1.2119 -0.9824 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