3-benzyl-5-[(3-methoxyphenyl)methoxy]-4,7-dimethyl-2H-chromen-2-one

• ChemBase ID: 188131
• Molecular Formular: C26H24O4
• Molecular Mass: 400.46636
• Monoisotopic Mass: 400.16745925
• SMILES: c1(c(c(=O)oc2c1c(OCc1cc(OC)ccc1)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: COc1cccc(c1)COc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1
• InChI: InChI=1S/C26H24O4/c1-17-12-23(29-16-20-10-7-11-21(14-20)28-3)25-18(2)22(26(27)30-24(25)13-17)15-19-8-5-4-6-9-19/h4-14H,15-16H2,1-3H3
• InChIKey: YSFQGAZZCVUXRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-5-[(3-methoxyphenyl)methoxy]-4,7-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-5-[(3-methoxyphenyl)methoxy]-4,7-dimethylchromen-2-one

Database IDs

• PubChem SID: 164244041
• PubChem CID: 1774163

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: 45.37623 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