3-[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase ID: 225017
• Molecular Formular: C17H21NO6
• Molecular Mass: 335.35174
• Monoisotopic Mass: 335.1368874
• SMILES: C1(C(C1C(=O)O)(C)C)C(=O)Nc1c(cc(c(c1)OC)OC)C(=O)C
• Canonical SMILES: COc1cc(NC(=O)C2C(C2(C)C)C(=O)O)c(cc1OC)C(=O)C
• InChI: InChI=1S/C17H21NO6/c1-8(19)9-6-11(23-4)12(24-5)7-10(9)18-15(20)13-14(16(21)22)17(13,2)3/h6-7,13-14H,1-5H3,(H,18,20)(H,21,22)
• InChIKey: OMVMCTYUTSSWGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 3-[(2-acetyl-4,5-dimethoxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

Database IDs

• PubChem SID: 164280927
• PubChem CID: 52994431

CALCULATED PROPERTIES

• Acid pKa: 3.4696503
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3279647
• LogD (pH = 7.4): -1.691363
• Log P: 1.6928681
• Molar Refractivity: 86.913 cm^3
• Polarizability: 33.066517 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds