3-(4-fluorophenyl)-7-hydroxy-4-oxo-4H-chromene-2-carboxylic acid

• ChemBase ID: 182628
• Molecular Formular: C16H9FO5
• Molecular Mass: 300.2380632
• Monoisotopic Mass: 300.04340161
• SMILES: c1(c(c(=O)c2c(o1)cc(cc2)O)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)c1c(oc2c(c1=O)ccc(c2)O)C(=O)O
• InChI: InChI=1S/C16H9FO5/c17-9-3-1-8(2-4-9)13-14(19)11-6-5-10(18)7-12(11)22-15(13)16(20)21/h1-7,18H,(H,20,21)
• InChIKey: NPAFICBUKKKPOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-7-hydroxy-4-oxo-4H-chromene-2-carboxylic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-7-hydroxy-4-oxochromene-2-carboxylic acid

Database IDs

• PubChem SID: 164238538
• PubChem CID: 5420831

CALCULATED PROPERTIES

• Acid pKa: 1.6295872
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.65620655
• LogD (pH = 7.4): -1.6788296
• Log P: 2.8043315
• Molar Refractivity: 75.2428 cm^3
• Polarizability: 27.989897 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds