methyl 2-{[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase ID: 201113
• Molecular Formular: C19H16O5
• Molecular Mass: 324.32734
• Monoisotopic Mass: 324.09977361
• SMILES: C\1(=C\c2ccc(cc2)C)/C(=O)c2c(O1)cc(OCC(=O)OC)cc2
• Canonical SMILES: COC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(cc1)C)/C2=O
• InChI: InChI=1S/C19H16O5/c1-12-3-5-13(6-4-12)9-17-19(21)15-8-7-14(10-16(15)24-17)23-11-18(20)22-2/h3-10H,11H2,1-2H3/b17-9-
• InChIKey: NSUHPNHZOFXFCH-MFOYZWKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate
• IUPAC Traditional name: methyl 2-{[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetate

Database IDs

• PubChem SID: 164257023
• PubChem CID: 908734

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1819017
• LogD (pH = 7.4): 3.1819017
• Log P: 3.1819017
• Molar Refractivity: 89.4044 cm^3
• Polarizability: 34.0062 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds