5,7-dihydroxy-2-phenyl-6,8-bis(pyrrolidin-1-ylmethyl)-4H-chromen-4-one

• ChemBase ID: 191051
• Molecular Formular: C25H28N2O4
• Molecular Mass: 420.50082
• Monoisotopic Mass: 420.20490739
• SMILES: c12c(c(c(c(c1O)CN1CCCC1)O)CN1CCCC1)oc(cc2=O)c1ccccc1
• Canonical SMILES: Oc1c(CN2CCCC2)c(O)c2c(c1CN1CCCC1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C25H28N2O4/c28-20-14-21(17-8-2-1-3-9-17)31-25-19(16-27-12-6-7-13-27)23(29)18(24(30)22(20)25)15-26-10-4-5-11-26/h1-3,8-9,14,29-30H,4-7,10-13,15-16H2
• InChIKey: MBDLIGBOEVUIHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-phenyl-6,8-bis(pyrrolidin-1-ylmethyl)-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-2-phenyl-6,8-bis(pyrrolidin-1-ylmethyl)chromen-4-one

Database IDs

• PubChem SID: 164246961
• PubChem CID: 1278653

CALCULATED PROPERTIES

• Acid pKa: 4.3474684
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.21821876
• LogD (pH = 7.4): 1.8712792
• Log P: 1.9941688
• Molar Refractivity: 123.1004 cm^3
• Polarizability: 46.479324 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds