8-[(dipropylamino)methyl]-7-hydroxy-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one

• ChemBase ID: 210823
• Molecular Formular: C25H25NO5
• Molecular Mass: 419.4697
• Monoisotopic Mass: 419.17327291
• SMILES: c1(c2c(=O)oc3c(c2)cccc3)c2c(c(c(cc2)O)CN(CCC)CCC)oc(=O)c1
• Canonical SMILES: CCCN(Cc1c(O)ccc2c1oc(=O)cc2c1cc2ccccc2oc1=O)CCC
• InChI: InChI=1S/C25H25NO5/c1-3-11-26(12-4-2)15-20-21(27)10-9-17-18(14-23(28)31-24(17)20)19-13-16-7-5-6-8-22(16)30-25(19)29/h5-10,13-14,27H,3-4,11-12,15H2,1-2H3
• InChIKey: XNOLVQXXOVSVEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(dipropylamino)methyl]-7-hydroxy-4-(2-oxo-2H-chromen-3-yl)-2H-chromen-2-one
• IUPAC Traditional name: 8-[(dipropylamino)methyl]-7-hydroxy-4-(2-oxochromen-3-yl)chromen-2-one

Database IDs

• PubChem SID: 164266733
• PubChem CID: 5580235

CALCULATED PROPERTIES

• Acid pKa: 5.9782104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3451333
• LogD (pH = 7.4): 2.9221225
• Log P: 2.9328384
• Molar Refractivity: 119.8009 cm^3
• Polarizability: 45.67523 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds