4-(8-methoxy-2-oxo-2H-chromen-3-yl)-8-methyl-7-[(4-nitrophenyl)methoxy]-2H-chromen-2-one

• ChemBase ID: 213225
• Molecular Formular: C27H19NO8
• Molecular Mass: 485.44166
• Monoisotopic Mass: 485.11106657
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)c(c(OCc1ccc([N+](=O)[O-])cc1)cc2)C
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2C)OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C27H19NO8/c1-15-22(34-14-16-6-8-18(9-7-16)28(31)32)11-10-19-20(13-24(29)35-25(15)19)21-12-17-4-3-5-23(33-2)26(17)36-27(21)30/h3-13H,14H2,1-2H3
• InChIKey: TUBQNNSGLJJEQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(8-methoxy-2-oxo-2H-chromen-3-yl)-8-methyl-7-[(4-nitrophenyl)methoxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-(8-methoxy-2-oxochromen-3-yl)-8-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one

Database IDs

• PubChem SID: 164269135
• PubChem CID: 4966836

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.771337
• LogD (pH = 7.4): 4.771337
• Log P: 4.771337
• Molar Refractivity: 130.637 cm^3
• Polarizability: 48.953476 Å^3
• Polar Surface Area: 116.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds