(2Z)-6-hydroxy-2-[(2-methyl-2H-chromen-3-yl)methylidene]-7-[(2-methylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 211696
• Molecular Formular: C26H27NO4
• Molecular Mass: 417.49688
• Monoisotopic Mass: 417.19400835
• SMILES: c12c(CN3C(C)CCCC3)c(ccc2C(=O)/C(=C/C2=Cc3c(OC2C)cccc3)/O1)O
• Canonical SMILES: CC1CCCCN1Cc1c(O)ccc2c1O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C26H27NO4/c1-16-7-5-6-12-27(16)15-21-22(28)11-10-20-25(29)24(31-26(20)21)14-19-13-18-8-3-4-9-23(18)30-17(19)2/h3-4,8-11,13-14,16-17,28H,5-7,12,15H2,1-2H3/b24-14-
• InChIKey: VLNUFZKTWCXVTO-OYKKKHCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-6-hydroxy-2-[(2-methyl-2H-chromen-3-yl)methylidene]-7-[(2-methylpiperidin-1-yl)methyl]-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: (2Z)-6-hydroxy-2-[(2-methyl-2H-chromen-3-yl)methylidene]-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one

Database IDs

• PubChem SID: 164267606
• PubChem CID: 6217264

CALCULATED PROPERTIES

• Acid pKa: 6.1230726
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4365587
• LogD (pH = 7.4): 3.105546
• Log P: 3.0833712
• Molar Refractivity: 123.1267 cm^3
• Polarizability: 46.63667 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds