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
-5.8901 -0.9001 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0135 -0.7825 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 -0.3546 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7445 -0.2466 1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4261 0.1564 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9593 0.4699 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8720 0.3570 -1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1699 -0.0417 -1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3100 0.8823 -0.4808 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3197 1.0423 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8148 2.3500 0.5295 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1647 2.3605 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9548 3.3772 0.3126 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6251 1.0019 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5160 0.2177 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6924 -1.1512 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9390 -1.6689 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0703 -0.8865 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8963 0.4660 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7058 -0.6977 -1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9073 -1.2255 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3241 -1.0181 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1211 -0.4966 2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7759 0.2211 1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5305 0.6002 -2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8049 -0.0993 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0038 0.7995 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7901 -1.7503 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9997 -2.7590 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0237 -1.3485 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7546 1.1249 -0.2545 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