7-[(2,5-dimethylphenyl)methoxy]-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase ID: 205770
• Molecular Formular: C27H20O5
• Molecular Mass: 424.4447
• Monoisotopic Mass: 424.13107374
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OCc1c(ccc(c1)C)C)cc2
• Canonical SMILES: Cc1ccc(c(c1)COc1ccc2c(c1)oc(=O)cc2c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C27H20O5/c1-16-7-8-17(2)19(11-16)15-30-20-9-10-21-22(14-26(28)31-25(21)13-20)23-12-18-5-3-4-6-24(18)32-27(23)29/h3-14H,15H2,1-2H3
• InChIKey: KERCSLDFNDMWRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,5-dimethylphenyl)methoxy]-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC Traditional name: 7-[(2,5-dimethylphenyl)methoxy]-4-(2-oxochromen-3-yl)chromen-2-one

Database IDs

• PubChem SID: 164261680
• PubChem CID: 1774834

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5024457
• LogD (pH = 7.4): 5.5024457
• Log P: 5.5024457
• Molar Refractivity: 121.8903 cm^3
• Polarizability: 46.293934 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds