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
5.9559 -0.7449 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0222 -0.2082 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6591 -0.0386 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7352 0.5404 1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4122 0.7391 0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9472 0.3688 -0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8591 -0.2131 -1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1938 -0.4090 -0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3351 0.5130 -0.7964 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4341 1.0653 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9605 2.1924 -0.7561 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2887 2.0460 -1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0485 2.8719 -1.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6559 0.7207 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5605 0.1158 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6259 -1.1761 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8424 -1.8132 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9651 -1.2391 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8702 0.0280 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7629 -1.0920 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9660 -0.8530 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2956 0.1222 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0715 0.8434 2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7078 1.1963 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5715 -0.5242 -2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8946 -0.8639 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1558 1.4047 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7359 -1.6218 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9257 -2.8275 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9224 -1.7676 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7277 0.5349 -1.0464 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