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
-5.8627 0.3180 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0881 -0.1182 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6583 -0.2732 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9148 -0.7518 1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5669 -0.9028 1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8820 -0.6121 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6390 -0.1447 -0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0131 0.0287 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4830 -0.8031 0.1610 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3400 -0.5705 -0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9196 -1.8353 -1.2607 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2897 -1.7973 -1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1249 -2.7236 -1.2930 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6790 -0.4861 -0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5182 0.2398 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5875 1.5398 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7925 2.1373 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9637 1.3985 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8866 0.0900 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9383 0.4408 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4572 0.5815 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5655 -0.3688 1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4596 -0.9779 2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0156 -1.2763 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1371 0.0925 -1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5258 0.4005 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8778 -0.1902 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6754 2.1113 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8518 3.1475 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9314 1.8124 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8030 -0.5067 -0.3387 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