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

• ChemBase ID: 228930
• Molecular Formular: C17H17Cl2NO2
• Molecular Mass: 338.22838
• Monoisotopic Mass: 337.06363415
• SMILES: C\1(=C\c2c(cc(cc2)Cl)Cl)/C(=C(CC1)C=O)N1CCOCC1
• Canonical SMILES: O=CC1=C(N2CCOCC2)/C(=C/c2ccc(cc2Cl)Cl)/CC1
• InChI: InChI=1S/C17H17Cl2NO2/c18-15-4-3-12(16(19)10-15)9-13-1-2-14(11-21)17(13)20-5-7-22-8-6-20/h3-4,9-11H,1-2,5-8H2/b13-9+
• InChIKey: QSUVTLGAORQELD-UKTHLTGXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02708601
• PubChem SID: 164284840
• PubChem CID: 2322909

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1735227
• LogD (pH = 7.4): 3.1770163
• Log P: 3.1770608
• Molar Refractivity: 91.5932 cm^3
• Polarizability: 34.377167 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%