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
    5.7171   -0.5005    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0717    0.4421    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    0.3637    0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1027    1.4508   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    1.3916   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534    0.2909   -0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -0.7373    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962   -0.7306    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495    0.3156   -0.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728   -0.6750   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -1.2416   -1.8808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367   -1.1485   -1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707   -1.5487   -2.8640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912   -0.4947   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933   -0.2098    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    0.4267    1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    0.7546    1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0882    0.4706    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8890   -0.1580   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2327   -1.4089    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7675   -0.4061    1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6548    1.3349    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7402    2.2998   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258    2.2125   -1.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -1.6153    0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078   -1.5725    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208   -1.5267   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235    0.6484    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1465    1.2499    2.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0961    0.7245    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7400   -0.4024   -0.9349 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