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

• ChemBase ID: 201184
• Molecular Formular: C18H15NO5
• Molecular Mass: 325.3154
• Monoisotopic Mass: 325.09502259
• SMILES: C\1(=C\c2cc(OC)ccc2)/C(=O)c2c(O1)cc(OCC(=O)N)cc2
• Canonical SMILES: COc1cccc(c1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N
• InChI: InChI=1S/C18H15NO5/c1-22-12-4-2-3-11(7-12)8-16-18(21)14-6-5-13(9-15(14)24-16)23-10-17(19)20/h2-9H,10H2,1H3,(H2,19,20)/b16-8-
• InChIKey: QMSJLOZIQQEUJE-PXNMLYILSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257094
• PubChem CID: 908767

CALCULATED PROPERTIES

• Acid pKa: 14.684908
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5579724
• LogD (pH = 7.4): 1.5579726
• Log P: 1.5579724
• Molar Refractivity: 87.8795 cm^3
• Polarizability: 33.375057 Å^3
• Polar Surface Area: 87.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds