(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2-fluorobenzoate

• ChemBase ID: 210221
• Molecular Formular: C26H17FO5
• Molecular Mass: 428.4085832
• Monoisotopic Mass: 428.10600186
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OC(=O)c1c(F)cccc1)cc2
• Canonical SMILES: CC1Oc2ccccc2C=C1/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccccc1F
• InChI: InChI=1S/C26H17FO5/c1-15-17(12-16-6-2-5-9-22(16)30-15)13-24-25(28)20-11-10-18(14-23(20)32-24)31-26(29)19-7-3-4-8-21(19)27/h2-15H,1H3/b24-13-
• InChIKey: KYAGIFOYOBVIJX-CFRMEGHHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266131
• PubChem CID: 16403187

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2736983
• LogD (pH = 7.4): 5.2736983
• Log P: 5.2736983
• Molar Refractivity: 118.0616 cm^3
• Polarizability: 44.16136 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds