3-(4-chlorophenyl)-8-[(diethylamino)methyl]-7-hydroxy-4H-chromen-4-one

• ChemBase ID: 189805
• Molecular Formular: C20H20ClNO3
• Molecular Mass: 357.8307
• Monoisotopic Mass: 357.11317119
• SMILES: c1(c(=O)c2c(c(c(cc2)O)CN(CC)CC)oc1)c1ccc(cc1)Cl
• Canonical SMILES: CCN(Cc1c(O)ccc2c1occ(c2=O)c1ccc(cc1)Cl)CC
• InChI: InChI=1S/C20H20ClNO3/c1-3-22(4-2)11-16-18(23)10-9-15-19(24)17(12-25-20(15)16)13-5-7-14(21)8-6-13/h5-10,12,23H,3-4,11H2,1-2H3
• InChIKey: IRHGBZGOHWRMDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-8-[(diethylamino)methyl]-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-8-[(diethylamino)methyl]-7-hydroxychromen-4-one

Database IDs

• PubChem SID: 164245715
• PubChem CID: 5345034

CALCULATED PROPERTIES

• Acid pKa: 5.314016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.76129
• LogD (pH = 7.4): 2.927009
• Log P: 2.9495513
• Molar Refractivity: 100.5658 cm^3
• Polarizability: 38.46396 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds