ethyl (3E)-4-[(3-methoxyphenyl)amino]-2-oxobut-3-enoate

• ChemBase ID: 254545
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: C(=O)(C(=O)/C=C/Nc1cc(OC)ccc1)OCC
• Canonical SMILES: CCOC(=O)C(=O)/C=C/Nc1cccc(c1)OC
• InChI: InChI=1S/C13H15NO4/c1-3-18-13(16)12(15)7-8-14-10-5-4-6-11(9-10)17-2/h4-9,14H,3H2,1-2H3/b8-7+
• InChIKey: VSUNXCVURZSUJJ-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3E)-4-[(3-methoxyphenyl)amino]-2-oxobut-3-enoate
• IUPAC Traditional name: ethyl (3E)-4-[(3-methoxyphenyl)amino]-2-oxobut-3-enoate
• Synonyms: ethyl 4-[(3-methoxyphenyl)amino]-2-oxobut-3-enoate

Database IDs

• MDL Number: MFCD09863303
• PubChem SID: 164310455
• PubChem CID: 25392081

CALCULATED PROPERTIES

• Acid pKa: 15.9769535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2444205
• LogD (pH = 7.4): 2.2444205
• Log P: 2.2444205
• Molar Refractivity: 68.5865 cm^3
• Polarizability: 25.651638 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.587

Product Information

• Purity: 95%