1,3-diethyl 2-{[(2,4-dimethylphenyl)amino]methylidene}propanedioate

• ChemBase ID: 239955
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: C(=CNc1c(cc(cc1)C)C)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=CNc1ccc(cc1C)C)C(=O)OCC
• InChI: InChI=1S/C16H21NO4/c1-5-20-15(18)13(16(19)21-6-2)10-17-14-8-7-11(3)9-12(14)4/h7-10,17H,5-6H2,1-4H3
• InChIKey: MXFZEZXAMXAJSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-{[(2,4-dimethylphenyl)amino]methylidene}propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-{[(2,4-dimethylphenyl)amino]methylidene}propanedioate
• Synonyms: 1,3-diethyl 2-{[(2,4-dimethylphenyl)amino]methylidene}propanedioate

Database IDs

• MDL Number: MFCD00136259
• PubChem SID: 164295865
• PubChem CID: 3833828

CALCULATED PROPERTIES

• Acid pKa: 11.766071
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4629931
• LogD (pH = 7.4): 3.4629755
• Log P: 3.4629934
• Molar Refractivity: 82.4517 cm^3
• Polarizability: 31.02446 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.71

Product Information

• Purity: 95%