3-methylbutyl 4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enamido]benzoate

• ChemBase ID: 189532
• Molecular Formular: C23H27NO5
• Molecular Mass: 397.46418
• Monoisotopic Mass: 397.18892297
• SMILES: C(=O)(c1ccc(NC(=O)/C=C/c2cc(c(cc2)OC)OC)cc1)OCCC(C)C
• Canonical SMILES: COc1cc(/C=C/C(=O)Nc2ccc(cc2)C(=O)OCCC(C)C)ccc1OC
• InChI: InChI=1S/C23H27NO5/c1-16(2)13-14-29-23(26)18-7-9-19(10-8-18)24-22(25)12-6-17-5-11-20(27-3)21(15-17)28-4/h5-12,15-16H,13-14H2,1-4H3,(H,24,25)/b12-6+
• InChIKey: OENVAWQSVZAIQD-WUXMJOGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl 4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enamido]benzoate
• IUPAC Traditional name: 3-methylbutyl 4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enamido]benzoate

Database IDs

• PubChem SID: 164245442
• PubChem CID: 1182650

CALCULATED PROPERTIES

• Acid pKa: 13.732676
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8694406
• LogD (pH = 7.4): 4.8694406
• Log P: 4.8694406
• Molar Refractivity: 114.7111 cm^3
• Polarizability: 43.295063 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds