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

• ChemBase ID: 207584
• Molecular Formular: C26H17NO8
• Molecular Mass: 471.41508
• Monoisotopic Mass: 471.09541651
• SMILES: c1(c2c(=O)oc3c(c2)cccc3OC)c2c(oc(=O)c1)cc(OCc1ccc([N+](=O)[O-])cc1)cc2
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2)OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C26H17NO8/c1-32-22-4-2-3-16-11-21(26(29)35-25(16)22)20-13-24(28)34-23-12-18(9-10-19(20)23)33-14-15-5-7-17(8-6-15)27(30)31/h2-13H,14H2,1H3
• InChIKey: MGHIEEPFMLEALR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263494
• PubChem CID: 1780158

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.257916
• LogD (pH = 7.4): 4.257916
• Log P: 4.257916
• Molar Refractivity: 125.5958 cm^3
• Polarizability: 47.192074 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