(2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2-fluorobenzoate

• ChemBase ID: 208348
• Molecular Formular: C26H21FO7
• Molecular Mass: 464.4391432
• Monoisotopic Mass: 464.12713123
• SMILES: c12O/C(=C\c3cc(c(c(c3)OC)OC)OC)/C(=O)c1ccc(c2C)OC(=O)c1c(F)cccc1
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3C)OC(=O)c2ccccc2F)cc(c1OC)OC
• InChI: InChI=1S/C26H21FO7/c1-14-19(34-26(29)16-7-5-6-8-18(16)27)10-9-17-23(28)20(33-24(14)17)11-15-12-21(30-2)25(32-4)22(13-15)31-3/h5-13H,1-4H3/b20-11-
• InChIKey: FLUKADNYKOIDMR-JAIQZWGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl 2-fluorobenzoate
• IUPAC Traditional name: (2Z)-7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl 2-fluorobenzoate

Database IDs

• PubChem SID: 164264258
• PubChem CID: 1783583

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.046819
• LogD (pH = 7.4): 5.046819
• Log P: 5.046819
• Molar Refractivity: 123.4964 cm^3
• Polarizability: 46.456882 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds