7-[(1-oxo-1-phenylpropan-2-yl)oxy]-4-propyl-2H-chromen-2-one

• ChemBase ID: 187153
• Molecular Formular: C21H20O4
• Molecular Mass: 336.3811
• Monoisotopic Mass: 336.13615912
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)c1ccccc1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)c1ccccc1)C
• InChI: InChI=1S/C21H20O4/c1-3-7-16-12-20(22)25-19-13-17(10-11-18(16)19)24-14(2)21(23)15-8-5-4-6-9-15/h4-6,8-14H,3,7H2,1-2H3
• InChIKey: KMTUAPGWCIUDDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1-oxo-1-phenylpropan-2-yl)oxy]-4-propyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[(1-oxo-1-phenylpropan-2-yl)oxy]-4-propylchromen-2-one

Database IDs

• PubChem SID: 164243063
• PubChem CID: 3693017

CALCULATED PROPERTIES

• Acid pKa: 16.937838
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6152067
• LogD (pH = 7.4): 4.6152067
• Log P: 4.6152067
• Molar Refractivity: 95.8914 cm^3
• Polarizability: 37.0652 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