(2E)-3-{[3-(diethylcarbamoyl)phenyl]carbamoyl}prop-2-enoic acid

• ChemBase ID: 23682
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: C(=O)(c1cc(NC(=O)/C=C/C(=O)O)ccc1)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)NC(=O)/C=C/C(=O)O)CC
• InChI: InChI=1S/C15H18N2O4/c1-3-17(4-2)15(21)11-6-5-7-12(10-11)16-13(18)8-9-14(19)20/h5-10H,3-4H2,1-2H3,(H,16,18)(H,19,20)/b9-8+
• InChIKey: HVLVQGBGTPINPN-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{[3-(diethylcarbamoyl)phenyl]carbamoyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{[3-(diethylcarbamoyl)phenyl]carbamoyl}prop-2-enoic acid
• Synonyms: (E)-4-{3-[(Diethylamino)carbonyl]anilino}-4-oxo-2-butenoic acid

Database IDs

• MDL Number: MFCD09434624
• PubChem SID: 160986989
• PubChem CID: 17194493

CALCULATED PROPERTIES

• Acid pKa: 3.0779793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9861783
• LogD (pH = 7.4): -2.0595987
• Log P: 1.4049959
• Molar Refractivity: 81.2533 cm^3
• Polarizability: 29.40255 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false