methyl 6-methoxy-2-(4-nitrophenyl)-4-oxo-4H-chromene-3-carboxylate

• ChemBase ID: 172994
• Molecular Formular: C18H13NO7
• Molecular Mass: 355.29832
• Monoisotopic Mass: 355.06920176
• SMILES: c1c(cc2c(c1)oc(c(c2=O)C(=O)OC)c1ccc(cc1)[N+](=O)[O-])OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c(o2)c1ccc(cc1)[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C18H13NO7/c1-24-12-7-8-14-13(9-12)16(20)15(18(21)25-2)17(26-14)10-3-5-11(6-4-10)19(22)23/h3-9H,1-2H3
• InChIKey: BJLXUOUDXYTEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-methoxy-2-(4-nitrophenyl)-4-oxo-4H-chromene-3-carboxylate
• IUPAC Traditional name: methyl 6-methoxy-2-(4-nitrophenyl)-4-oxochromene-3-carboxylate
• Synonyms: 6-Methoxy-2-(4-nitrophenyl)-4-oxo-4H-1-benzopyran-3-carboxylic Acid Methyl Ester; 6-Methoxy-3-(methoxycarbonyl)-2-(4-nitrophenyl)-4H-benzopyran-4-one

Database IDs

• CAS Number: 132018-13-4
• PubChem SID: 164228904
• PubChem CID: 5007981

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7161684
• LogD (pH = 7.4): 2.7161684
• Log P: 2.7161684
• Molar Refractivity: 91.6025 cm^3
• Polarizability: 34.183563 Å^3
• Polar Surface Area: 107.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol; Methanol
• Apperance: Yellow Crystalline Solid
• Melting Point: 185-188°C

DETAILS

Toronto Research Chemicals - M262875

A useful synthetic intermediate in the preparation of flavinoids.