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
-5.7544 0.4404 -1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0344 0.5726 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6407 0.1729 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9401 -0.3711 -1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6120 -0.7323 -1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8887 -0.5630 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5806 -0.0192 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9068 0.3391 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4408 -0.9325 -0.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3167 -0.8449 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8462 -2.1249 1.2519 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1886 -2.1211 1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9400 -3.1227 1.1336 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5828 -0.7808 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4685 0.0174 0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5983 1.3365 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8260 1.8884 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9530 1.0850 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8225 -0.2364 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3641 0.0343 -2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7893 0.7458 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4741 0.9902 0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4899 -0.5127 -2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0864 -1.1587 -2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0305 0.1244 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4151 0.7637 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8675 -0.4132 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7054 1.9394 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8675 2.9354 -0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9210 1.4738 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6622 -0.9259 0.2868 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