ethyl 4-[2-oxo-3-(prop-1-en-2-yl)-2,3-dihydro-1H-1,3-benzodiazol-1-yl]butanoate

• ChemBase ID: 171850
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c1cccc2c1n(c(=O)n2CCCC(=O)OCC)C(=C)C
• Canonical SMILES: CCOC(=O)CCCn1c(=O)n(c2c1cccc2)C(=C)C
• InChI: InChI=1S/C16H20N2O3/c1-4-21-15(19)10-7-11-17-13-8-5-6-9-14(13)18(12(2)3)16(17)20/h5-6,8-9H,2,4,7,10-11H2,1,3H3
• InChIKey: OJACLUBSYIHTEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[2-oxo-3-(prop-1-en-2-yl)-2,3-dihydro-1H-1,3-benzodiazol-1-yl]butanoate
• IUPAC Traditional name: ethyl 4-[2-oxo-3-(prop-1-en-2-yl)-1,3-benzodiazol-1-yl]butanoate
• Synonyms: 2,3-Dihydro-3-(1-methylethenyl)-2-oxo-1H-benzimidazole-1-butanoic AcidEthyl Ester; 3-Isopropenyl-2-oxo-1-benzimidazolinebutyric Acid Ethyl Ester

Database IDs

• CAS Number: 116199-87-2
• PubChem SID: 164227760
• PubChem CID: 23323468

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3187811
• LogD (pH = 7.4): 2.3187811
• Log P: 2.3187811
• Molar Refractivity: 80.7946 cm^3
• Polarizability: 30.85948 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol; Tetrahydrofuran
• Apperance: Yellow Oil

Safety Information

• Storage Condition: Refrigerator