(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 4-fluorobenzoate

• ChemBase ID: 202083
• Molecular Formular: C24H17FO6
• Molecular Mass: 420.3865832
• Monoisotopic Mass: 420.10091648
• SMILES: C\1(=C\c2cc(c(cc2)OC)OC)/C(=O)c2c(O1)cc(OC(=O)c1ccc(cc1)F)cc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C24H17FO6/c1-28-19-10-3-14(11-21(19)29-2)12-22-23(26)18-9-8-17(13-20(18)31-22)30-24(27)15-4-6-16(25)7-5-15/h3-13H,1-2H3/b22-12-
• InChIKey: OSTJZRGLHCUKBQ-UUYOSTAYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257993
• PubChem CID: 1763058

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.691069
• LogD (pH = 7.4): 4.691069
• Log P: 4.691069
• Molar Refractivity: 111.992 cm^3
• Polarizability: 42.1509 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