(2E,4Z)-4-(methoxycarbonyl)-5-(phenylamino)penta-2,4-dienoic acid

• ChemBase ID: 176458
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: C(=C\C(=C\Nc1ccccc1)\C(=O)OC)/C(=O)O
• Canonical SMILES: COC(=O)/C(=C\Nc1ccccc1)/C=C/C(=O)O
• InChI: InChI=1S/C13H13NO4/c1-18-13(17)10(7-8-12(15)16)9-14-11-5-3-2-4-6-11/h2-9,14H,1H3,(H,15,16)/b8-7+,10-9-
• InChIKey: FJKGPQZCFBLFIG-GOJKSUSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,4Z)-4-(methoxycarbonyl)-5-(phenylamino)penta-2,4-dienoic acid
• IUPAC Traditional name: (2E,4Z)-4-(methoxycarbonyl)-5-(phenylamino)penta-2,4-dienoic acid
• Synonyms: 4-[(Phenylamino)methylene]-2-pentenedioic Acid 5-Methyl Ester

Database IDs

• CAS Number: 64972-00-5
• PubChem SID: 164232368
• PubChem CID: 29972141

CALCULATED PROPERTIES

• Acid pKa: 4.47833
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6585353
• LogD (pH = 7.4): -1.1080943
• Log P: 1.7183336
• Molar Refractivity: 68.3465 cm^3
• Polarizability: 25.174831 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Yellow Solid