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
    5.4697   -1.9183   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339   -1.3161    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303   -0.7282    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004   -0.1067    1.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593    0.4602    1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    0.4253    0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272   -0.1999   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780   -0.7638   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685    1.0095    0.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705    1.0701   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2738    2.4369   -1.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6261    2.6845   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2328    3.7742   -1.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399    1.4624   -0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180    0.4696   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321   -0.7955   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832   -1.1145   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187   -0.1184   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6932    1.1459   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935   -2.0321   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4659   -2.3606    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576   -1.2823    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383   -0.0885    2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    0.9515    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -0.2611   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916   -1.2302   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5638    0.5632   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195   -1.6080    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5026   -2.1298    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1746   -0.3370   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4182    1.9377   -0.6797 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