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

• ChemBase ID: 23686
• Molecular Formular: C16H18N2O5
• Molecular Mass: 318.32452
• Monoisotopic Mass: 318.12157169
• SMILES: C(=O)(NCC1OCCC1)c1cc(NC(=O)/C=C/C(=O)O)ccc1
• Canonical SMILES: OC(=O)/C=C/C(=O)Nc1cccc(c1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C16H18N2O5/c19-14(6-7-15(20)21)18-12-4-1-3-11(9-12)16(22)17-10-13-5-2-8-23-13/h1,3-4,6-7,9,13H,2,5,8,10H2,(H,17,22)(H,18,19)(H,20,21)/b7-6+
• InChIKey: DAFSCTZJTKKQFA-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-({3-[(oxolan-2-ylmethyl)carbamoyl]phenyl}carbamoyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-({3-[(oxolan-2-ylmethyl)carbamoyl]phenyl}carbamoyl)prop-2-enoic acid
• Synonyms: (E)-4-Oxo-4-(3-{[(tetrahydro-2-furanylmethyl)-amino]carbonyl}anilino)-2-butenoic acid

Database IDs

• MDL Number: MFCD09441761
• PubChem SID: 160986993
• PubChem CID: 17202241

CALCULATED PROPERTIES

• Acid pKa: 3.080122
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.502833
• LogD (pH = 7.4): -2.5779936
• Log P: 0.88629293
• Molar Refractivity: 85.1141 cm^3
• Polarizability: 31.251474 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false