5,7-dihydroxy-6,8-bis({[4-(2-hydroxyethyl)piperazin-1-yl]methyl})-2-phenyl-4H-chromen-4-one

• ChemBase ID: 191136
• Molecular Formular: C29H38N4O6
• Molecular Mass: 538.63522
• Monoisotopic Mass: 538.27913496
• SMILES: c12c(c(c(c(c1O)CN1CCN(CC1)CCO)O)CN1CCN(CC1)CCO)oc(cc2=O)c1ccccc1
• Canonical SMILES: OCCN1CCN(CC1)Cc1c(O)c(CN2CCN(CC2)CCO)c2c(c1O)c(=O)cc(o2)c1ccccc1
• InChI: InChI=1S/C29H38N4O6/c34-16-14-30-6-10-32(11-7-30)19-22-27(37)23(20-33-12-8-31(9-13-33)15-17-35)29-26(28(22)38)24(36)18-25(39-29)21-4-2-1-3-5-21/h1-5,18,34-35,37-38H,6-17,19-20H2
• InChIKey: BLNYVUONFXTDPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-6,8-bis({[4-(2-hydroxyethyl)piperazin-1-yl]methyl})-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-6,8-bis({[4-(2-hydroxyethyl)piperazin-1-yl]methyl})-2-phenylchromen-4-one

Database IDs

• PubChem SID: 164247046
• PubChem CID: 3453010

CALCULATED PROPERTIES

• Acid pKa: 4.6732416
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -1.68565
• LogD (pH = 7.4): -0.3559187
• Log P: -0.445732
• Molar Refractivity: 152.7032 cm^3
• Polarizability: 58.14743 Å^3
• Polar Surface Area: 120.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds