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Molecule
Ipriflavone
CAS: 35212-22-7 · C18H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 35212-22-7
- Molecular Formula
- C18H16O3
- Molecular Mass
- 280.32 g/mol
Identifiers
CAS Registry Number
35212-22-7
SMILES
CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChI Key
SFBODOKJTYAUCM-UHFFFAOYSA-N
InChI
InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3
Names and Synonyms
- Ipriflavone Synonym
- 4H-1-Benzopyran-4-one, 7-(1-methylethoxy)-3-phenyl- Synonym
- 7-(1-Methylethoxy)-3-phenyl-4H-1-benzopyran-4-one Synonym
- 7-Isopropoxyisoflavone Synonym
- Ipriflavone Synonym
- FL 113 Synonym
- 7-Isopropoxy-3-phenyl-4H-1-benzopyran-4-one Synonym
- TC 80 Synonym
- Osteofix Synonym
- Osteofix (pharmaceutical) Synonym
- Osten Synonym
- Yambolap Synonym
- Iprosten Synonym
- TC 80 (pharmaceutical) Synonym
- Iprivone Synonym
- 3-Phenyl-7-propan-2-yloxychromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.32 g/mol | CAS Common Chemistry |
| 280.32300000000004 g/mol | RDKit | |
| 280.323 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=COC2=CC(OC(C)C)=CC=C21)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SFBODOKJTYAUCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-117 °C | CAS Common Chemistry |
| Name | Ipriflavone | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 39.44 Ų | RDKit |
| LogP | 4.247200000000003 | RDKit |
| 4.2472 | RDKit | |
| Molar Refractivity | 83.68400000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 280.109944372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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.
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MW = 280.32 g/mol. Edit any field — others recompute live.
