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

• ChemBase ID: 200560
• Molecular Formular: C21H14O6
• Molecular Mass: 362.33226
• Monoisotopic Mass: 362.07903817
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OC(=O)c1occc1)cc2
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccco1
• InChI: InChI=1S/C21H14O6/c1-24-14-6-4-13(5-7-14)11-19-20(22)16-9-8-15(12-18(16)27-19)26-21(23)17-3-2-10-25-17/h2-12H,1H3/b19-11-
• InChIKey: ZYPFKFYCWXIVBM-ODLFYWEKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256470
• PubChem CID: 1758174

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7662852
• LogD (pH = 7.4): 3.7662852
• Log P: 3.7662852
• Molar Refractivity: 97.7033 cm^3
• Polarizability: 36.834732 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds