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
    5.5466    0.6311   -1.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9936   -0.3381   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6113   -0.2699   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048    0.7991   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    0.8020   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -0.2373    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889   -1.3011    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912   -1.3503    0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3641   -0.2094    0.9955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    0.7864    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761    1.1970    2.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    0.9297    2.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0028    1.1771    2.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    0.3236    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373    0.2179    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478   -0.3345   -1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528   -0.7925   -1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8698   -0.6841   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7789   -0.1364    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955    1.5007   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5999    0.5543   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132   -1.2148   -0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    1.6554   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104    1.6768   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829   -2.1345    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557   -2.1815    0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708    1.6664    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757   -0.4287   -1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131   -1.2288   -2.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8274   -1.0357   -1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6560   -0.0400    0.9056 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