3-(2-methoxyphenyl)-2-methyl-7-[(4-nitrophenyl)methoxy]-4H-chromen-4-one

• ChemBase ID: 193708
• Molecular Formular: C24H19NO6
• Molecular Mass: 417.41076
• Monoisotopic Mass: 417.12123733
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1ccc([N+](=O)[O-])cc1)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1c(C)oc2c(c1=O)ccc(c2)OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C24H19NO6/c1-15-23(19-5-3-4-6-21(19)29-2)24(26)20-12-11-18(13-22(20)31-15)30-14-16-7-9-17(10-8-16)25(27)28/h3-13H,14H2,1-2H3
• InChIKey: HLVCGAVGNPWXEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-2-methyl-7-[(4-nitrophenyl)methoxy]-4H-chromen-4-one
• IUPAC Traditional name: 3-(2-methoxyphenyl)-2-methyl-7-[(4-nitrophenyl)methoxy]chromen-4-one

Database IDs

• PubChem SID: 164249618
• PubChem CID: 1535534

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.888756
• LogD (pH = 7.4): 4.888756
• Log P: 4.888756
• Molar Refractivity: 116.423 cm^3
• Polarizability: 43.59931 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds