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

• ChemBase ID: 182062
• Molecular Formular: C18H11FO6
• Molecular Mass: 342.2747432
• Monoisotopic Mass: 342.05396629
• SMILES: c1(c(c(=O)c2c(o1)cc(OC(=O)C)cc2)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C18H11FO6/c1-9(20)24-12-6-7-13-14(8-12)25-17(18(22)23)15(16(13)21)10-2-4-11(19)5-3-10/h2-8H,1H3,(H,22,23)
• InChIKey: JXCJQLPSLWFBFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237972
• PubChem CID: 927906

CALCULATED PROPERTIES

• Acid pKa: 1.6530162
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.69054157
• LogD (pH = 7.4): -0.81251043
• Log P: 2.7151577
• Molar Refractivity: 84.3943 cm^3
• Polarizability: 31.8398 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds