(3E)-3-[(4-chlorophenyl)methylidene]-2-(morpholin-4-yl)cyclohex-1-ene-1-carbaldehyde

• ChemBase ID: 229033
• Molecular Formular: C18H20ClNO2
• Molecular Mass: 317.8099
• Monoisotopic Mass: 317.11825657
• SMILES: C1(=C(C=O)CCC/C/1=C\c1ccc(Cl)cc1)N1CCOCC1
• Canonical SMILES: O=CC1=C(N2CCOCC2)/C(=C/c2ccc(cc2)Cl)/CCC1
• InChI: InChI=1S/C18H20ClNO2/c19-17-6-4-14(5-7-17)12-15-2-1-3-16(13-21)18(15)20-8-10-22-11-9-20/h4-7,12-13H,1-3,8-11H2/b15-12+
• InChIKey: ZNUMEGMAPTZEAA-NTCAYCPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-[(4-chlorophenyl)methylidene]-2-(morpholin-4-yl)cyclohex-1-ene-1-carbaldehyde
• IUPAC Traditional name: (3E)-3-[(4-chlorophenyl)methylidene]-2-(morpholin-4-yl)cyclohex-1-ene-1-carbaldehyde
• Synonyms: 3-(4-Chloro-benzylidene)-2-morpholin-4-yl-cyclohex-1-enecarbaldehyde

Database IDs

• MDL Number: MFCD03965304
• PubChem SID: 164284943
• PubChem CID: 2386148

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.969337
• LogD (pH = 7.4): 3.016943
• Log P: 3.017585
• Molar Refractivity: 91.3894 cm^3
• Polarizability: 34.31919 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.21

Product Information

• Purity: 95%