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
    5.9678   -0.0616    0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153   -0.3248    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -0.3684    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187   -0.6572   -0.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4560   -0.7126   -0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345   -0.4831    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -0.1915    1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -0.1422    1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242   -0.5190    0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4505   -0.7941   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324   -2.0013    0.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688   -1.7614    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573   -2.5996    0.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508   -0.3588    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5504    0.2273   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723    1.5629   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090    2.3399   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8350    1.7706   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9040    0.4303    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6309    0.1424    2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0317   -0.0503    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4897   -0.5222   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -0.8412   -1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453   -0.9466   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -0.0063    2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894    0.0877    2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -0.9938   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    1.9989   -0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025    3.4052   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7217    2.4104   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8362   -0.0396    0.2948 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