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

• ChemBase ID: 254174
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: C\1(=C\c2ccccc2)/C(=C(C#N)CC1)N1CCOCC1
• Canonical SMILES: N#CC1=C(N2CCOCC2)/C(=C/c2ccccc2)/CC1
• InChI: InChI=1S/C17H18N2O/c18-13-16-7-6-15(12-14-4-2-1-3-5-14)17(16)19-8-10-20-11-9-19/h1-5,12H,6-11H2/b15-12+
• InChIKey: QUNBGVFFWDDQJR-NTCAYCPXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705560
• PubChem SID: 164310084
• PubChem CID: 2321975

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3515267
• LogD (pH = 7.4): 2.3521948
• Log P: 2.3522034
• Molar Refractivity: 81.8883 cm^3
• Polarizability: 30.395227 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.979

Product Information

• Purity: 95%