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

• ChemBase ID: 201076
• Molecular Formular: C23H16O5
• Molecular Mass: 372.37014
• Monoisotopic Mass: 372.09977361
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OC(=O)c1ccccc1)cc2
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccccc1
• InChI: InChI=1S/C23H16O5/c1-26-17-9-7-15(8-10-17)13-21-22(24)19-12-11-18(14-20(19)28-21)27-23(25)16-5-3-2-4-6-16/h2-14H,1H3/b21-13-
• InChIKey: AKFZGEHERXZDNY-BKUYFWCQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256986
• PubChem CID: 1758967

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7060385
• LogD (pH = 7.4): 4.7060385
• Log P: 4.7060385
• Molar Refractivity: 105.3124 cm^3
• Polarizability: 39.93475 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