7-methyl-5-(2-oxo-2-phenylethoxy)-4-propyl-2H-chromen-2-one

• ChemBase ID: 187174
• Molecular Formular: C21H20O4
• Molecular Mass: 336.3811
• Monoisotopic Mass: 336.13615912
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)c1ccccc1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)c1ccccc1)cc(c2)C
• InChI: InChI=1S/C21H20O4/c1-3-7-16-12-20(23)25-19-11-14(2)10-18(21(16)19)24-13-17(22)15-8-5-4-6-9-15/h4-6,8-12H,3,7,13H2,1-2H3
• InChIKey: AVNXQTHDGKMUFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-5-(2-oxo-2-phenylethoxy)-4-propyl-2H-chromen-2-one
• IUPAC Traditional name: 7-methyl-5-(2-oxo-2-phenylethoxy)-4-propylchromen-2-one

Database IDs

• PubChem SID: 164243084
• PubChem CID: 701545

CALCULATED PROPERTIES

• Acid pKa: 16.669567
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.559864
• LogD (pH = 7.4): 4.559864
• Log P: 4.559864
• Molar Refractivity: 96.4387 cm^3
• Polarizability: 36.99028 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds