ethyl 5-chloro-2-cyano-5-(2-hydroxyphenyl)penta-2,4-dienoate

• ChemBase ID: 83041
• Molecular Formular: C14H12ClNO3
• Molecular Mass: 277.70298
• Monoisotopic Mass: 277.05057093
• SMILES: N#C/C(=C\C=C(\c1c(cccc1)O)/Cl)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=C/C=C(/c1ccccc1O)\Cl)/C#N
• InChI: InChI=1S/C14H12ClNO3/c1-2-19-14(18)10(9-16)7-8-12(15)11-5-3-4-6-13(11)17/h3-8,17H,2H2,1H3
• InChIKey: DCBKONDTYWVZMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-2-cyano-5-(2-hydroxyphenyl)penta-2,4-dienoate
• IUPAC Traditional name: ethyl 5-chloro-2-cyano-5-(2-hydroxyphenyl)penta-2,4-dienoate
• Synonyms: ethyl 5-chloro-2-cyano-5-(2-hydroxyphenyl)penta-2,4-dienoate

Database IDs

• MDL Number: MFCD02180482
• PubChem SID: 162070160
• PubChem CID: 5709097

CALCULATED PROPERTIES

• Acid pKa: 8.006608
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0603518
• LogD (pH = 7.4): 2.9663801
• Log P: 3.0616937
• Molar Refractivity: 74.6469 cm^3
• Polarizability: 27.719257 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true