4,8,8-trimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase ID: 213798
• Molecular Formular: C27H30N2O5
• Molecular Mass: 462.5375
• Monoisotopic Mass: 462.21547207
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C27H30N2O5/c1-18-15-24(31)33-26-20-9-10-27(2,3)34-21(20)16-22(25(18)26)32-17-23(30)29-13-11-28(12-14-29)19-7-5-4-6-8-19/h4-8,15-16H,9-14,17H2,1-3H3
• InChIKey: VDTRZMISLLESOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8,8-trimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC Traditional name: 4,8,8-trimethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-9H,10H-pyrano[2,3-h]chromen-2-one

Database IDs

• PubChem SID: 164269708
• PubChem CID: 4868944

CALCULATED PROPERTIES

• Acid pKa: 16.561672
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8020084
• LogD (pH = 7.4): 3.805607
• Log P: 3.805653
• Molar Refractivity: 129.9734 cm^3
• Polarizability: 49.566174 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds