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

• ChemBase ID: 208645
• Molecular Formular: C25H15NO7
• Molecular Mass: 441.3891
• Monoisotopic Mass: 441.08485183
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OCc1ccc([N+](=O)[O-])cc1)cc2
• Canonical SMILES: O=c1oc2cc(OCc3ccc(cc3)[N+](=O)[O-])ccc2c(c1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C25H15NO7/c27-24-13-20(21-11-16-3-1-2-4-22(16)33-25(21)28)19-10-9-18(12-23(19)32-24)31-14-15-5-7-17(8-6-15)26(29)30/h1-13H,14H2
• InChIKey: QSAWQCVZVQQAGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264555
• PubChem CID: 1784872

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.415587
• Log P: 4.415587
• Molar Refractivity: 119.1326 cm^3
• Polarizability: 44.65207 Å^3
• Polar Surface Area: 107.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.415587

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds