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
    5.7435   -1.1762    1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9096   -0.1786    1.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841   -0.1462    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728    0.9566    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922    1.0063    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.0342   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967   -1.1653   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0723   -1.1925   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2561   -0.1063   -0.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934    0.9063   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857    1.3064   -2.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8341    1.1171   -2.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3955    1.3878   -3.5667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795    0.5830   -1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898    0.4522   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461   -0.0405    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407   -0.3974    1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1387   -0.2646    0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8004    0.2276   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943   -2.0718    0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399   -1.1667    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2452    0.7092    1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805    1.7820    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    1.9081    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467   -2.0211   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813   -2.0902   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041    1.7549   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746   -0.1461    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4225   -0.7841    2.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1438   -0.5464    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5818    0.3279   -1.7232 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