N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-{[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamide

• ChemBase ID: 219014
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@@H](C(C)C)CO)cc2
• Canonical SMILES: OC[C@H](C(C)C)NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(cc1)OC)/C2=O
• InChI: InChI=1S/C23H25NO6/c1-14(2)19(12-25)24-22(26)13-29-17-8-9-18-20(11-17)30-21(23(18)27)10-15-4-6-16(28-3)7-5-15/h4-11,14,19,25H,12-13H2,1-3H3,(H,24,26)/b21-10-/t19-/m1/s1
• InChIKey: UFIGTOXWMZCCBL-ZRRZKUONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-{[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-{[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetamide

Database IDs

• PubChem SID: 164274924
• PubChem CID: 16408941

CALCULATED PROPERTIES

• Acid pKa: 13.014247
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3956168
• LogD (pH = 7.4): 2.3956158
• Log P: 2.3956168
• Molar Refractivity: 112.4829 cm^3
• Polarizability: 43.199318 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds