3-benzyl-7-[(4-methoxyphenyl)methoxy]-4-methyl-2H-chromen-2-one

• ChemBase ID: 187967
• Molecular Formular: C25H22O4
• Molecular Mass: 386.43978
• Monoisotopic Mass: 386.15180918
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)OC)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C25H22O4/c1-17-22-13-12-21(28-16-19-8-10-20(27-2)11-9-19)15-24(22)29-25(26)23(17)14-18-6-4-3-5-7-18/h3-13,15H,14,16H2,1-2H3
• InChIKey: QVQZWPVERHIVNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-7-[(4-methoxyphenyl)methoxy]-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-7-[(4-methoxyphenyl)methoxy]-4-methylchromen-2-one

Database IDs

• PubChem SID: 164243877
• PubChem CID: 978427

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.465808
• LogD (pH = 7.4): 5.465808
• Log P: 5.465808
• Molar Refractivity: 112.4227 cm^3
• Polarizability: 43.608055 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds