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

• ChemBase ID: 188229
• Molecular Formular: C25H22O4
• Molecular Mass: 386.43978
• Monoisotopic Mass: 386.15180918
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(OC)cccc1)Cc1ccccc1
• Canonical SMILES: COc1ccccc1COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C25H22O4/c1-17-21-13-12-20(28-16-19-10-6-7-11-23(19)27-2)15-24(21)29-25(26)22(17)14-18-8-4-3-5-9-18/h3-13,15H,14,16H2,1-2H3
• InChIKey: BWUISUYEWZDCIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244139
• PubChem CID: 1325521

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: 43.60837 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