methyl 2-{[(2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetate

• ChemBase ID: 208046
• Molecular Formular: C21H16O6
• Molecular Mass: 364.34814
• Monoisotopic Mass: 364.09468823
• SMILES: C\1(=C\C2=Cc3c(OC2)cccc3)/C(=O)c2c(O1)cc(OCC(=O)OC)cc2
• Canonical SMILES: COC(=O)COc1ccc2c(c1)O/C(=C\C1=Cc3c(OC1)cccc3)/C2=O
• InChI: InChI=1S/C21H16O6/c1-24-20(22)12-25-15-6-7-16-18(10-15)27-19(21(16)23)9-13-8-14-4-2-3-5-17(14)26-11-13/h2-10H,11-12H2,1H3/b19-9-
• InChIKey: BWBYXUCRLCYVCP-OCKHKDLRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263956
• PubChem CID: 1782417

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.519192
• LogD (pH = 7.4): 2.519192
• Log P: 2.519192
• Molar Refractivity: 98.9404 cm^3
• Polarizability: 37.48846 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds