(3E)-2-(morpholin-4-yl)-3-(phenylmethylidene)cyclopent-1-ene-1-carbaldehyde

• ChemBase ID: 229016
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: C\1(=C\c2ccccc2)/C(=C(CC1)C=O)N1CCOCC1
• Canonical SMILES: O=CC1=C(N2CCOCC2)/C(=C/c2ccccc2)/CC1
• InChI: InChI=1S/C17H19NO2/c19-13-16-7-6-15(12-14-4-2-1-3-5-14)17(16)18-8-10-20-11-9-18/h1-5,12-13H,6-11H2/b15-12+
• InChIKey: VPFJNVZPSMYAON-NTCAYCPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-2-(morpholin-4-yl)-3-(phenylmethylidene)cyclopent-1-ene-1-carbaldehyde
• IUPAC Traditional name: (3E)-2-(morpholin-4-yl)-3-(phenylmethylidene)cyclopent-1-ene-1-carbaldehyde
• Synonyms: 3-Benzylidene-2-morpholin-4-yl-cyclopent-1-enecarbaldehyde

Database IDs

• MDL Number: MFCD02708958
• PubChem SID: 164284926
• PubChem CID: 2323379

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9317856
• LogD (pH = 7.4): 1.9684831
• Log P: 1.9689716
• Molar Refractivity: 81.9836 cm^3
• Polarizability: 30.622585 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 2.933

Product Information

• Purity: 95%