5-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]-3,4,8,8-tetramethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase ID: 219703
• Molecular Formular: C24H32N2O5
• Molecular Mass: 428.52128
• Monoisotopic Mass: 428.23112213
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)N2CCN(CC2)CC)OC(CC1)(C)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C24H32N2O5/c1-6-25-9-11-26(12-10-25)20(27)14-29-19-13-18-17(7-8-24(4,5)31-18)22-21(19)15(2)16(3)23(28)30-22/h13H,6-12,14H2,1-5H3
• InChIKey: HFNGMRAPYBHCAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]-3,4,8,8-tetramethyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC Traditional name: 5-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]-3,4,8,8-tetramethyl-9H,10H-pyrano[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164275613
• PubChem CID: 16409594

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.464621
• Log P: 2.6668913
• Molar Refractivity: 118.5806 cm^3
• Polarizability: 45.888275 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.56193
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9907621

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds