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

• ChemBase ID: 189179
• Molecular Formular: C22H22O4
• Molecular Mass: 350.40768
• Monoisotopic Mass: 350.15180918
• SMILES: c1(c(c(=O)oc2c1c(OC(C(=O)C)C)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: CC(=O)C(Oc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1)C
• InChI: InChI=1S/C22H22O4/c1-13-10-19(25-16(4)15(3)23)21-14(2)18(22(24)26-20(21)11-13)12-17-8-6-5-7-9-17/h5-11,16H,12H2,1-4H3
• InChIKey: WCXLSLKYLLQSEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245089
• PubChem CID: 2900756

CALCULATED PROPERTIES

• Acid pKa: 18.155998
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7888007
• LogD (pH = 7.4): 4.7888007
• Log P: 4.7888007
• Molar Refractivity: 100.5177 cm^3
• Polarizability: 38.85342 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds