3-benzyl-4,7-dimethyl-5-[(1-oxo-1-phenylpropan-2-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 188135
• Molecular Formular: C27H24O4
• Molecular Mass: 412.47706
• Monoisotopic Mass: 412.16745925
• SMILES: c1(c(c(=O)oc2c1c(OC(C(=O)c1ccccc1)C)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: Cc1cc(OC(C(=O)c2ccccc2)C)c2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C27H24O4/c1-17-14-23(30-19(3)26(28)21-12-8-5-9-13-21)25-18(2)22(27(29)31-24(25)15-17)16-20-10-6-4-7-11-20/h4-15,19H,16H2,1-3H3
• InChIKey: UIEJIRIYLMCTQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,7-dimethyl-5-[(1-oxo-1-phenylpropan-2-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-4,7-dimethyl-5-[(1-oxo-1-phenylpropan-2-yl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164244045
• PubChem CID: 2902568

CALCULATED PROPERTIES

• Acid pKa: 16.919872
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.213414
• LogD (pH = 7.4): 6.213414
• Log P: 6.213414
• Molar Refractivity: 120.7837 cm^3
• Polarizability: 46.596546 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds