1-[5-acetyl-6-(furan-2-yl)-4-hydroxy-4-methyl-2-(phenylamino)cyclohex-1-en-1-yl]ethan-1-one

• ChemBase ID: 182300
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: C1(=C(CC(C(C1c1occc1)C(=O)C)(O)C)Nc1ccccc1)C(=O)C
• Canonical SMILES: CC(=O)C1C(c2ccco2)C(=C(CC1(C)O)Nc1ccccc1)C(=O)C
• InChI: InChI=1S/C21H23NO4/c1-13(23)18-16(22-15-8-5-4-6-9-15)12-21(3,25)20(14(2)24)19(18)17-10-7-11-26-17/h4-11,19-20,22,25H,12H2,1-3H3
• InChIKey: OUCQPFCLFGZBQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-acetyl-6-(furan-2-yl)-4-hydroxy-4-methyl-2-(phenylamino)cyclohex-1-en-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[5-acetyl-6-(furan-2-yl)-4-hydroxy-4-methyl-2-(phenylamino)cyclohex-1-en-1-yl]ethanone

Database IDs

• PubChem SID: 164238210
• PubChem CID: 3764836

CALCULATED PROPERTIES

• Acid pKa: 14.408112
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6101713
• LogD (pH = 7.4): 1.6101748
• Log P: 1.6101749
• Molar Refractivity: 101.3223 cm^3
• Polarizability: 37.97786 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds