2-butanoyl-3-[(2,4-dimethoxyphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one

• ChemBase ID: 182140
• Molecular Formular: C20H27NO4
• Molecular Mass: 345.43268
• Monoisotopic Mass: 345.19400835
• SMILES: C1(=C(Nc2c(cc(cc2)OC)OC)CC(CC1=O)(C)C)C(=O)CCC
• Canonical SMILES: CCCC(=O)C1=C(Nc2ccc(cc2OC)OC)CC(CC1=O)(C)C
• InChI: InChI=1S/C20H27NO4/c1-6-7-16(22)19-15(11-20(2,3)12-17(19)23)21-14-9-8-13(24-4)10-18(14)25-5/h8-10,21H,6-7,11-12H2,1-5H3
• InChIKey: FVUGNWXCLJWBFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butanoyl-3-[(2,4-dimethoxyphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one
• IUPAC Traditional name: 2-butanoyl-3-[(2,4-dimethoxyphenyl)amino]-5,5-dimethylcyclohex-2-en-1-one

Database IDs

• PubChem SID: 164238050
• PubChem CID: 645458

CALCULATED PROPERTIES

• Acid pKa: 12.511741
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.427262
• LogD (pH = 7.4): 3.427259
• Log P: 3.427262
• Molar Refractivity: 100.1809 cm^3
• Polarizability: 37.775898 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds