3-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-hydroxy-6-methyl-2H-pyran-2-one

• ChemBase ID: 121822
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: c1(c(=O)oc(cc1O)C)C(=O)/C=C/c1ccc(N(C)C)cc1
• Canonical SMILES: Cc1cc(O)c(c(=O)o1)C(=O)/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H17NO4/c1-11-10-15(20)16(17(21)22-11)14(19)9-6-12-4-7-13(8-5-12)18(2)3/h4-10,20H,1-3H3/b9-6+
• InChIKey: RIOOISYOISHLGS-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-hydroxy-6-methyl-2H-pyran-2-one
• IUPAC Traditional name: 3-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
• Synonyms: (E)-3-(3-(4-(dimethylamino)phenyl)acryloyl)-4-hydroxy-6-methyl-2H-pyran-2-one

Database IDs

• PubChem SID: 162216175
• PubChem CID: 54684464

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 6.649928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.824459
• LogD (pH = 7.4): 2.0947933
• Log P: 2.809799
• Molar Refractivity: 88.2771 cm^3
• Polarizability: 31.803833 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4