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

• ChemBase ID: 204896
• Molecular Formular: C26H17NO7
• Molecular Mass: 455.41568
• Monoisotopic Mass: 455.10050189
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)c(c(OCc1ccc([N+](=O)[O-])cc1)cc2)C
• Canonical SMILES: O=c1oc2c(C)c(OCc3ccc(cc3)[N+](=O)[O-])ccc2c(c1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C26H17NO7/c1-15-22(32-14-16-6-8-18(9-7-16)27(30)31)11-10-19-20(13-24(28)34-25(15)19)21-12-17-4-2-3-5-23(17)33-26(21)29/h2-13H,14H2,1H3
• InChIKey: MEWYNEXILYJUBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260806
• PubChem CID: 1771278

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.9290085
• LogD (pH = 7.4): 4.9290085
• Log P: 4.9290085
• Molar Refractivity: 124.1738 cm^3
• Polarizability: 46.414726 Å^3
• Polar Surface Area: 107.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds