8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-(2-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 189485
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: c1(c(=O)c2c(c(CN3CCN(CC3)CC)c(cc2)O)oc1)c1c(OC)cccc1
• Canonical SMILES: CCN1CCN(CC1)Cc1c(O)ccc2c1occ(c2=O)c1ccccc1OC
• InChI: InChI=1S/C23H26N2O4/c1-3-24-10-12-25(13-11-24)14-18-20(26)9-8-17-22(27)19(15-29-23(17)18)16-6-4-5-7-21(16)28-2/h4-9,15,26H,3,10-14H2,1-2H3
• InChIKey: HNJGSVLTNYDANM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-(2-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one

Database IDs

• PubChem SID: 164245395
• PubChem CID: 5439007

CALCULATED PROPERTIES

• Acid pKa: 5.547977
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.447881
• LogD (pH = 7.4): 1.6040101
• Log P: 1.683926
• Molar Refractivity: 113.5257 cm^3
• Polarizability: 43.60098 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds