(2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-methoxybenzoate

• ChemBase ID: 201880
• Molecular Formular: C23H15ClO5
• Molecular Mass: 406.8152
• Monoisotopic Mass: 406.06080126
• SMILES: C\1(=C\c2ccc(Cl)cc2)/C(=O)c2c(O1)cc(OC(=O)c1c(OC)cccc1)cc2
• Canonical SMILES: COc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(cc1)Cl)/C2=O
• InChI: InChI=1S/C23H15ClO5/c1-27-19-5-3-2-4-18(19)23(26)28-16-10-11-17-20(13-16)29-21(22(17)25)12-14-6-8-15(24)9-7-14/h2-13H,1H3/b21-12-
• InChIKey: WQQFQDFCLJFCNF-MTJSOVHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-methoxybenzoate
• IUPAC Traditional name: (2Z)-2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl 2-methoxybenzoate

Database IDs

• PubChem SID: 164257790
• PubChem CID: 1762444

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.310083
• LogD (pH = 7.4): 5.310083
• Log P: 5.310083
• Molar Refractivity: 110.1172 cm^3
• Polarizability: 41.813667 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds