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
5.8344 0.4758 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9605 -0.4712 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5800 -0.1995 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0672 1.0739 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7344 1.2721 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9098 0.1964 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4122 -1.0691 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7333 -1.2594 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3944 0.4220 1.0115 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4131 -0.4820 1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0500 -0.2293 2.5161 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3683 0.1419 2.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2201 0.4362 3.2519 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6459 0.1411 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4948 -0.2263 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4753 -0.3103 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6307 -0.0165 -1.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8084 0.3566 -1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8016 0.4320 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6111 1.5281 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8588 0.2326 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2813 -1.5027 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7060 1.9382 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3867 2.2986 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8044 -1.9558 0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1081 -2.2786 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0902 -1.5674 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5557 -0.6034 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6265 -0.0787 -2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7119 0.5835 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7013 0.7212 0.7470 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