3-benzyl-4,8-dimethyl-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2H-chromen-2-one

• ChemBase ID: 187757
• Molecular Formular: C27H24O3
• Molecular Mass: 396.47766
• Monoisotopic Mass: 396.17254463
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC/C=C/c1ccccc1)C)Cc1ccccc1
• Canonical SMILES: Cc1c(OC/C=C/c2ccccc2)ccc2c1oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C27H24O3/c1-19-23-15-16-25(29-17-9-14-21-10-5-3-6-11-21)20(2)26(23)30-27(28)24(19)18-22-12-7-4-8-13-22/h3-16H,17-18H2,1-2H3/b14-9+
• InChIKey: YYXQRZRZWZNSOO-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,8-dimethyl-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-4,8-dimethyl-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}chromen-2-one

Database IDs

• PubChem SID: 164243667
• PubChem CID: 1765395

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.746816
• LogD (pH = 7.4): 6.746816
• Log P: 6.746816
• Molar Refractivity: 121.3193 cm^3
• Polarizability: 46.415684 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds