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

• ChemBase ID: 228929
• Molecular Formular: C17H18ClNO2
• Molecular Mass: 303.78332
• Monoisotopic Mass: 303.1026065
• SMILES: C\1(=C\c2ccc(Cl)cc2)/C(=C(CC1)C=O)N1CCOCC1
• Canonical SMILES: O=CC1=C(N2CCOCC2)/C(=C/c2ccc(cc2)Cl)/CC1
• InChI: InChI=1S/C17H18ClNO2/c18-16-5-1-13(2-6-16)11-14-3-4-15(12-20)17(14)19-7-9-21-10-8-19/h1-2,5-6,11-12H,3-4,7-10H2/b14-11+
• InChIKey: OQZDLJMXSLAJPF-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02708604
• PubChem SID: 164284839
• PubChem CID: 2322916

CALCULATED PROPERTIES

• Log P: 2.5730162
• Molar Refractivity: 86.7884 cm^3
• Polarizability: 32.478985 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5438404
• LogD (pH = 7.4): 2.5726366

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.65

Product Information

• Purity: 95%