3-(4-chlorophenyl)-6-ethyl-7-hydroxy-4H-chromen-4-one

• ChemBase ID: 188524
• Molecular Formular: C17H13ClO3
• Molecular Mass: 300.73632
• Monoisotopic Mass: 300.05532196
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)O)c1ccc(cc1)Cl
• Canonical SMILES: CCc1cc2c(cc1O)occ(c2=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H13ClO3/c1-2-10-7-13-16(8-15(10)19)21-9-14(17(13)20)11-3-5-12(18)6-4-11/h3-9,19H,2H2,1H3
• InChIKey: NKFUWFJYZVCCAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-6-ethyl-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-6-ethyl-7-hydroxychromen-4-one

Database IDs

• PubChem SID: 164244434
• PubChem CID: 5399639

CALCULATED PROPERTIES

• Acid pKa: 6.7355123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5716624
• LogD (pH = 7.4): 3.8596003
• Log P: 4.596038
• Molar Refractivity: 82.1681 cm^3
• Polarizability: 31.344114 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds