(2Z)-3-({2-[(hexyloxy)carbonyl]phenyl}carbamoyl)prop-2-enoic acid

• ChemBase ID: 34292
• Molecular Formular: C17H21NO5
• Molecular Mass: 319.35234
• Monoisotopic Mass: 319.14197278
• SMILES: c1ccc(c(c1)C(=O)OCCCCCC)NC(=O)/C=C\C(=O)O
• Canonical SMILES: CCCCCCOC(=O)c1ccccc1NC(=O)/C=C\C(=O)O
• InChI: InChI=1S/C17H21NO5/c1-2-3-4-7-12-23-17(22)13-8-5-6-9-14(13)18-15(19)10-11-16(20)21/h5-6,8-11H,2-4,7,12H2,1H3,(H,18,19)(H,20,21)/b11-10-
• InChIKey: JMEULZSEFYXSMX-KHPPLWFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-({2-[(hexyloxy)carbonyl]phenyl}carbamoyl)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-({2-[(hexyloxy)carbonyl]phenyl}carbamoyl)prop-2-enoic acid
• Synonyms: (2Z)-4-({2-[(Hexyloxy)carbonyl]phenyl}amino)-4-oxobut-2-enoic acid

Database IDs

• MDL Number: MFCD12027047
• PubChem SID: 160997599
• PubChem CID: 2058600

CALCULATED PROPERTIES

• Acid pKa: 2.6885126
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5237999
• LogD (pH = 7.4): 0.75808233
• Log P: 4.259901
• Molar Refractivity: 87.9852 cm^3
• Polarizability: 32.825356 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false