Back to Search
Molecule
5-Methyl-7-Methoxyisoflavone
CAS: 82517-12-2 · C17H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 82517-12-2
- Molecular Formula
- C17H14O3
- Molecular Mass
- 266.30 g/mol
Identifiers
CAS Registry Number
82517-12-2
SMILES
COc1cc(C)c2c(=O)c(-c3ccccc3)coc2c1
InChI Key
WGOUYULOZZRTFS-UHFFFAOYSA-N
InChI
InChI=1S/C17H14O3/c1-11-8-13(19-2)9-15-16(11)17(18)14(10-20-15)12-6-4-3-5-7-12/h3-10H,1-2H3
Names and Synonyms
- 5-Methyl-7-Methoxyisoflavone Synonym
- 4H-1-Benzopyran-4-one, 7-methoxy-5-methyl-3-phenyl- Synonym
- 7-Methoxy-5-methyl-3-phenyl-4H-1-benzopyran-4-one Synonym
- 5-Methyl-7-methoxyisoflavone Synonym
- Methoxyvone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.30 g/mol | CAS Common Chemistry |
| 266.296 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/5-Methyl-7-methoxyisoflavone | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=COC2=CC(OC)=CC(=C21)C)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H14O3/c1-11-8-13(19-2)9-15-16(11)17(18)14(10-20-15)12-6-4-3-5-7-12/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WGOUYULOZZRTFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Methyl-7-methoxyisoflavone | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 39.44 Ų | RDKit |
| LogP | 3.777020000000003 | RDKit |
| 3.777 | RDKit | |
| Molar Refractivity | 79.20900000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 266.09429430800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 266.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H14O3.
