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

• ChemBase ID: 201175
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: C\1(=C\c2c(OC)cccc2)/C(=O)c2c(O1)cc(OC(=O)C)cc2
• Canonical SMILES: COc1ccccc1/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)C
• InChI: InChI=1S/C18H14O5/c1-11(19)22-13-7-8-14-16(10-13)23-17(18(14)20)9-12-5-3-4-6-15(12)21-2/h3-10H,1-2H3/b17-9-
• InChIKey: GHOSPGSHHGDMKX-MFOYZWKCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257085
• PubChem CID: 1759218

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.651864
• LogD (pH = 7.4): 2.651864
• Log P: 2.651864
• Molar Refractivity: 84.6419 cm^3
• Polarizability: 32.22462 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds