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

• ChemBase ID: 188225
• Molecular Formular: C22H22O4
• Molecular Mass: 350.40768
• Monoisotopic Mass: 350.15180918
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)c1ccccc1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(C(=O)c1ccccc1)C
• InChI: InChI=1S/C22H22O4/c1-3-4-8-17-13-21(23)26-20-14-18(11-12-19(17)20)25-15(2)22(24)16-9-6-5-7-10-16/h5-7,9-15H,3-4,8H2,1-2H3
• InChIKey: OLKAWLGGNUESOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244135
• PubChem CID: 3756395

CALCULATED PROPERTIES

• Acid pKa: 16.937838
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0597754
• LogD (pH = 7.4): 5.0597754
• Log P: 5.0597754
• Molar Refractivity: 100.4924 cm^3
• Polarizability: 38.907764 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds