methyl 4-({[(2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}methyl)benzoate

• ChemBase ID: 207812
• Molecular Formular: C27H20O6
• Molecular Mass: 440.4441
• Monoisotopic Mass: 440.12598836
• SMILES: C\1(=C\C2=Cc3c(OC2)cccc3)/C(=O)c2c(O1)cc(OCc1ccc(C(=O)OC)cc1)cc2
• Canonical SMILES: COC(=O)c1ccc(cc1)COc1ccc2c(c1)O/C(=C\C1=Cc3c(OC1)cccc3)/C2=O
• InChI: InChI=1S/C27H20O6/c1-30-27(29)19-8-6-17(7-9-19)15-31-21-10-11-22-24(14-21)33-25(26(22)28)13-18-12-20-4-2-3-5-23(20)32-16-18/h2-14H,15-16H2,1H3/b25-13-
• InChIKey: LKDVIXBLMGSAPX-MXAYSNPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[(2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[(2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy}methyl)benzoate

Database IDs

• PubChem SID: 164263722
• PubChem CID: 1781415

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.623265
• LogD (pH = 7.4): 4.623265
• Log P: 4.623265
• Molar Refractivity: 124.7246 cm^3
• Polarizability: 47.029545 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds