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
    5.9067   -0.3306   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9713   -0.8967   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159   -0.4154   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898    0.7211   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8940    1.1648   -0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710    0.4544    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -0.6775    0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328   -1.1451    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3044    0.8966    0.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    0.3039    0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    1.2608    1.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982    1.5425    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7772    2.3337    2.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822    0.7462    0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273    0.0116    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -0.8288   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0063   -0.9395   -1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0708   -0.2014   -1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8454    0.6373   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7473    0.5752   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9154   -0.7427   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603   -1.8133    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    1.2838   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057    2.0495   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749   -1.2934    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553   -2.0507    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252   -0.6219    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -1.4027   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1575   -1.6055   -2.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0662   -0.2490   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6774    1.2329    0.3527 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