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

• ChemBase ID: 208708
• Molecular Formular: C22H18O6
• Molecular Mass: 378.37472
• Monoisotopic Mass: 378.1103383
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OCC(=O)OC)cc2
• Canonical SMILES: COC(=O)COc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C22H18O6/c1-13-15(9-14-5-3-4-6-18(14)27-13)10-20-22(24)17-8-7-16(11-19(17)28-20)26-12-21(23)25-2/h3-11,13H,12H2,1-2H3/b20-10-
• InChIKey: VBNURSGTDBAIQT-JMIUGGIZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264618
• PubChem CID: 16402384

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.935767
• LogD (pH = 7.4): 2.935767
• Log P: 2.935767
• Molar Refractivity: 103.3592 cm^3
• Polarizability: 39.3252 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