7,8-dimethoxy-4-{7-[(4-nitrophenyl)methoxy]-2-oxo-2H-chromen-3-yl}-2H-chromen-2-one

• ChemBase ID: 212587
• Molecular Formular: C27H19NO9
• Molecular Mass: 501.44106
• Monoisotopic Mass: 501.10598119
• SMILES: c1(c2c(=O)oc3c(c2)ccc(c3)OCc2ccc([N+](=O)[O-])cc2)c2c(c(c(cc2)OC)OC)oc(=O)c1
• Canonical SMILES: COc1ccc2c(c1OC)oc(=O)cc2c1cc2ccc(cc2oc1=O)OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C27H19NO9/c1-33-22-10-9-19-20(13-24(29)37-25(19)26(22)34-2)21-11-16-5-8-18(12-23(16)36-27(21)30)35-14-15-3-6-17(7-4-15)28(31)32/h3-13H,14H2,1-2H3
• InChIKey: QKNOYJAMUWVSBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268497
• PubChem CID: 4965297

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.1002445
• LogD (pH = 7.4): 4.1002445
• Log P: 4.1002445
• Molar Refractivity: 132.059 cm^3
• Polarizability: 49.734764 Å^3
• Polar Surface Area: 126.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds