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

• ChemBase ID: 204626
• Molecular Formular: C26H18O5
• Molecular Mass: 410.41812
• Monoisotopic Mass: 410.11542368
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(oc(=O)c1)cc(OCc1cc(ccc1)C)cc2
• Canonical SMILES: Cc1cccc(c1)COc1ccc2c(c1)oc(=O)cc2c1cc2ccccc2oc1=O
• InChI: InChI=1S/C26H18O5/c1-16-5-4-6-17(11-16)15-29-19-9-10-20-21(14-25(27)30-24(20)13-19)22-12-18-7-2-3-8-23(18)31-26(22)28/h2-14H,15H2,1H3
• InChIKey: VFKRXDVXHWERSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260536
• PubChem CID: 1769217

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.989024
• LogD (pH = 7.4): 4.989024
• Log P: 4.989024
• Molar Refractivity: 116.8491 cm^3
• Polarizability: 44.529266 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds