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
5.8314 -0.8938 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9941 -0.6105 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5971 -0.2736 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0552 -0.2316 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7019 0.0948 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8670 0.3839 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4500 0.3334 1.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7716 0.0165 2.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4594 0.7131 0.5174 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1924 0.8090 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5489 2.1887 -0.7850 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9130 2.3224 -0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5643 3.3870 -0.9757 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4807 0.9869 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4585 0.0830 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7470 -1.2533 -0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0865 -1.6527 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1011 -0.7395 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8130 0.6125 -0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8534 -1.1323 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5451 -0.8994 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3655 -0.6251 2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6463 -0.4474 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3080 0.1185 -1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8347 0.5530 2.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2272 -0.0240 3.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5886 0.5882 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9858 -2.0196 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3509 -2.6997 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1548 -1.0274 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6034 1.3392 -0.8926 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