(2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 4-fluorobenzoate

• ChemBase ID: 210882
• Molecular Formular: C25H15FO5
• Molecular Mass: 414.3820032
• Monoisotopic Mass: 414.0903518
• SMILES: C\1(=C\C2=Cc3c(OC2)cccc3)/C(=O)c2c(O1)cc(OC(=O)c1ccc(cc1)F)cc2
• Canonical SMILES: Fc1ccc(cc1)C(=O)Oc1ccc2c(c1)O/C(=C\C1=Cc3c(OC1)cccc3)/C2=O
• InChI: InChI=1S/C25H15FO5/c26-18-7-5-16(6-8-18)25(28)30-19-9-10-20-22(13-19)31-23(24(20)27)12-15-11-17-3-1-2-4-21(17)29-14-15/h1-13H,14H2/b23-12-
• InChIKey: CRDODTUDZFFDME-FMCGGJTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 4-fluorobenzoate
• IUPAC Traditional name: (2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-1-benzofuran-6-yl 4-fluorobenzoate

Database IDs

• PubChem SID: 164266792
• PubChem CID: 1794450

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8571234
• LogD (pH = 7.4): 4.8571234
• Log P: 4.8571234
• Molar Refractivity: 113.6428 cm^3
• Polarizability: 42.322327 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds