6,8-bis[(diethylamino)methyl]-5,7-dihydroxy-2-phenyl-4H-chromen-4-one

• ChemBase ID: 190710
• Molecular Formular: C25H32N2O4
• Molecular Mass: 424.53258
• Monoisotopic Mass: 424.23620751
• SMILES: c12c(c(c(c(c1O)CN(CC)CC)O)CN(CC)CC)oc(cc2=O)c1ccccc1
• Canonical SMILES: CCN(Cc1c(O)c(CN(CC)CC)c(c2c1oc(cc2=O)c1ccccc1)O)CC
• InChI: InChI=1S/C25H32N2O4/c1-5-26(6-2)15-18-23(29)19(16-27(7-3)8-4)25-22(24(18)30)20(28)14-21(31-25)17-12-10-9-11-13-17/h9-14,29-30H,5-8,15-16H2,1-4H3
• InChIKey: UHPLPJITZWJBQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-bis[(diethylamino)methyl]-5,7-dihydroxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 6,8-bis[(diethylamino)methyl]-5,7-dihydroxy-2-phenylchromen-4-one

Database IDs

• PubChem SID: 164246620
• PubChem CID: 1325532

CALCULATED PROPERTIES

• Acid pKa: 3.3945146
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.36382496
• LogD (pH = 7.4): 1.8172657
• Log P: 1.9427994
• Molar Refractivity: 127.0128 cm^3
• Polarizability: 47.93995 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds