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
   -5.7811   -0.5246   -0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0070    0.1461   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5666    0.0189   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -0.7852    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827   -0.8348   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -0.0850   -0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372    0.7284   -1.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077    0.7755   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876   -0.1149   -0.9238 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -0.8138   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256   -1.6865   -0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449   -1.4908   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6732   -2.0831   -1.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103   -0.4047    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    0.0064    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    1.0469    1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749    1.6385    2.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5681    1.2327    1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936    0.2093    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3898   -1.1925    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8721   -0.4403   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4391    0.8106   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416   -1.3858    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551   -1.5059    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685    1.3482   -2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044    1.4389   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -1.4446    0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1933    1.3408    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383    2.4452    2.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3784    1.7416    2.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904   -0.1355    0.8246 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