(2E)-3-[4-(dimethylamino)phenyl]-1-(furan-2-yl)prop-2-en-1-one

• ChemBase ID: 120750
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: c1(C(=O)/C=C/c2ccc(N(C)C)cc2)occc1
• Canonical SMILES: CN(c1ccc(cc1)/C=C/C(=O)c1ccco1)C
• InChI: InChI=1S/C15H15NO2/c1-16(2)13-8-5-12(6-9-13)7-10-14(17)15-4-3-11-18-15/h3-11H,1-2H3/b10-7+
• InChIKey: HSRLRBJNFBZQDP-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(dimethylamino)phenyl]-1-(furan-2-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-[4-(dimethylamino)phenyl]-1-(furan-2-yl)prop-2-en-1-one
• Synonyms: (E)-3-(4-(dimethylamino)phenyl)-1-(furan-2-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 162215103
• PubChem CID: 5839634

CALCULATED PROPERTIES

• Acid pKa: 15.589484
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.991364
• LogD (pH = 7.4): 3.0577009
• Log P: 3.058616
• Molar Refractivity: 73.6965 cm^3
• Polarizability: 27.023636 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true