3-benzyl-4,7-dimethyl-5-(2-oxopropoxy)-2H-chromen-2-one

• ChemBase ID: 189350
• Molecular Formular: C21H20O4
• Molecular Mass: 336.3811
• Monoisotopic Mass: 336.13615912
• SMILES: c1(c(c(=O)oc2c1c(OCC(=O)C)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: CC(=O)COc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1
• InChI: InChI=1S/C21H20O4/c1-13-9-18(24-12-14(2)22)20-15(3)17(21(23)25-19(20)10-13)11-16-7-5-4-6-8-16/h4-10H,11-12H2,1-3H3
• InChIKey: IUUDXGYYEJIRRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,7-dimethyl-5-(2-oxopropoxy)-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-4,7-dimethyl-5-(2-oxopropoxy)chromen-2-one

Database IDs

• PubChem SID: 164245260
• PubChem CID: 705674

CALCULATED PROPERTIES

• Acid pKa: 18.275438
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2200365
• LogD (pH = 7.4): 4.2200365
• Log P: 4.2200365
• Molar Refractivity: 96.0238 cm^3
• Polarizability: 37.011127 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