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
5.5391 0.1863 1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9199 0.9805 0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5737 0.6933 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9356 1.5517 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6695 1.3072 -1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9715 0.1559 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5686 -0.7019 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8526 -0.4060 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2909 -0.0354 -1.0985 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1769 -1.0764 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5635 -1.6917 -2.0375 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9079 -1.5461 -2.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6093 -1.9793 -3.2203 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4609 -0.7975 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4219 -0.5166 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6842 0.1973 0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9449 0.6370 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9794 0.3295 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7697 -0.3807 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5447 0.4291 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1259 -0.7207 2.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4087 1.8750 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4906 2.4417 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1644 1.9674 -1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0423 -1.5813 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2675 -1.1255 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7571 -1.8317 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8330 0.4055 1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1337 1.1990 2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9721 0.6607 0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5692 -0.6260 -1.5234 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