3-benzyl-7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 188068
• Molecular Formular: C26H24O4
• Molecular Mass: 400.46636
• Monoisotopic Mass: 400.16745925
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(OC)cccc1)C)Cc1ccccc1
• Canonical SMILES: COc1ccccc1COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C26H24O4/c1-17-21-13-14-23(29-16-20-11-7-8-12-24(20)28-3)18(2)25(21)30-26(27)22(17)15-19-9-5-4-6-10-19/h4-14H,15-16H2,1-3H3
• InChIKey: OIYOORVPECWUBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-7-[(2-methoxyphenyl)methoxy]-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-7-[(2-methoxyphenyl)methoxy]-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164243978
• PubChem CID: 1774086

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.9792295
• LogD (pH = 7.4): 5.9792295
• Log P: 5.9792295
• Molar Refractivity: 117.4639 cm^3
• Polarizability: 45.37643 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