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Molecule
5,6,7-Trimethoxy-2-Phenyl-4H-1-Benzopyran-4-One
CAS: 973-67-1 · C18H16O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 973-67-1
- Molecular Formula
- C18H16O5
- Molecular Mass
- 312.32 g/mol
Identifiers
CAS Registry Number
973-67-1
SMILES
COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC
InChI Key
HJNJAUYFFFOFBW-UHFFFAOYSA-N
InChI
InChI=1S/C18H16O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-10H,1-3H3
Names and Synonyms
- 5,6,7-Trimethoxy-2-Phenyl-4H-1-Benzopyran-4-One Systematic Name
- 4H-1-Benzopyran-4-one, 5,6,7-trimethoxy-2-phenyl- Synonym
- Flavone, 5,6,7-trimethoxy- Synonym
- 5,6,7-Trimethoxy-2-phenyl-4H-1-benzopyran-4-one Synonym
- 5,6,7-Trimethoxyflavone Synonym
- Baicalein trimethyl ether Synonym
- 5,6,7-Trimethylbaicalein Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.32 g/mol | CAS Common Chemistry |
| 312.3210000000001 g/mol | RDKit | |
| 312.321 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC=2C=C(OC)C(OC)=C(OC)C12)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H16O5/c1-20-15-10-14-16(18(22-3)17(15)21-2)12(19)9-13(23-14)11-7-5-4-6-8-11/h4-10H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HJNJAUYFFFOFBW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165-166 °C | CAS Common Chemistry |
| Name | 5,6,7-Trimethoxy-2-phenyl-4H-1-benzopyran-4-one | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 57.900000000000006 Ų | RDKit |
| 57.9 Ų | RDKit | |
| 53.99 Ų | chempirical lib | |
| LogP | 3.485800000000002 | RDKit |
| 3.4858 | RDKit | |
| Molar Refractivity | 87.57600000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 312.099773612 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 312.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H16O5.
