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
5.7161 0.8717 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0397 -0.0105 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6140 -0.2132 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8513 0.4887 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4817 0.2950 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8866 -0.6521 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6016 -1.4021 -0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9480 -1.1634 -1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4492 -0.9126 0.1003 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3873 -0.3083 0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0109 -1.3757 1.6651 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3201 -1.5357 1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1463 -2.3901 1.7668 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6123 -0.5256 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4869 0.2226 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5014 1.2493 -0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6484 1.5778 -1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7723 0.8185 -1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7535 -0.1978 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2819 1.5136 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8008 1.0131 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5788 -0.5977 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3047 1.2438 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9497 0.8937 1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0951 -2.1466 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5199 -1.7317 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0048 0.4610 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6270 1.8243 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6404 2.3883 -2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6755 1.0791 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6337 -0.7774 -0.2219 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