6,8-bis({[bis(2-methylpropyl)amino]methyl})-5,7-dihydroxy-2-phenyl-4H-chromen-4-one

• ChemBase ID: 190911
• Molecular Formular: C33H48N2O4
• Molecular Mass: 536.74522
• Monoisotopic Mass: 536.36140803
• SMILES: c12c(c(c(c(c1O)CN(CC(C)C)CC(C)C)O)CN(CC(C)C)CC(C)C)oc(cc2=O)c1ccccc1
• Canonical SMILES: CC(CN(Cc1c(O)c(CN(CC(C)C)CC(C)C)c(c2c1oc(cc2=O)c1ccccc1)O)CC(C)C)C
• InChI: InChI=1S/C33H48N2O4/c1-21(2)15-34(16-22(3)4)19-26-31(37)27(20-35(17-23(5)6)18-24(7)8)33-30(32(26)38)28(36)14-29(39-33)25-12-10-9-11-13-25/h9-14,21-24,37-38H,15-20H2,1-8H3
• InChIKey: MQPKXZIKJWBNFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246821
• PubChem CID: 3670260

CALCULATED PROPERTIES

• Acid pKa: 3.4548519
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.6231546
• LogD (pH = 7.4): 5.058825
• Log P: 5.282676
• Molar Refractivity: 162.9952 cm^3
• Polarizability: 62.692192 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds