2-chloro-4-fluoro-5-(5-fluoro-3,4-dimethyl-2,6-dioxopyrimidin-1-yl)benzoic acid

C13H9ClF2N2O4 — CID 67910798

IUPAC2-chloro-4-fluoro-5-(5-fluoro-3,4-dimethyl-2,6-dioxopyrimidin-1-yl)benzoic acid
SMILESCc1c(F)c(=O)n(-c2cc(C(=O)O)c(Cl)cc2F)c(=O)n1C
InChIInChI=1S/C13H9ClF2N2O4/c1-5-10(16)11(19)18(13(22)17(5)2)9-3-6(12(20)21)7(14)4-8(9)15/h3-4H,1-2H3,(H,20,21)
InChIKeyQUVJRZOTBXEYLO-UHFFFAOYSA-N
MW330.67 g/mol
LogP1.47
Rot. Bonds2

About 2-chloro-4-fluoro-5-(5-fluoro-3,4-dimethyl-2,6-dioxopyrimidin-1-yl)benzoic acid

2-chloro-4-fluoro-5-(5-fluoro-3,4-dimethyl-2,6-dioxopyrimidin-1-yl)benzoic acid (PubChem CID 67910798) has the molecular formula C13H9ClF2N2O4 and a molecular weight of 330.67 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-(5-fluoro-3,4-dimethyl-2,6-dioxopyrimidin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-(5-fluoro-3,4-dimethyl-2,6-dioxopyrimidin-1-yl)benzoic acid
PubChem CID67910798
Molecular FormulaC13H9ClF2N2O4
Molecular Weight330.67 g/mol
Exact Mass330.02
IUPAC Name2-chloro-4-fluoro-5-(5-fluoro-3,4-dimethyl-2,6-dioxopyrimidin-1-yl)benzoic acid
SMILESCc1c(F)c(=O)n(-c2cc(C(=O)O)c(Cl)cc2F)c(=O)n1C
InChIInChI=1S/C13H9ClF2N2O4/c1-5-10(16)11(19)18(13(22)17(5)2)9-3-6(12(20)21)7(14)4-8(9)15/h3-4H,1-2H3,(H,20,21)
InChIKeyQUVJRZOTBXEYLO-UHFFFAOYSA-N
XLogP1.47
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.67
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-fluoro-5-[5-fluoro-2-methoxy-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoic acid
CID 23042380
2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoic acid
CID 67910802
3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1,5,6-trimethylpyrimidine-2,4-dione
CID 163706048
methyl 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorobenzoate
CID 18176012
ethyl 2-chloro-5-(1,3-dioxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-4-fluorobenzoate
CID 13372501
ethyl 2-chloro-5-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)-4-fluorobenzoate
CID 13372494
benzyl 2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoate
CID 23042374
ethyl 2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 12993856
propan-2-yl 2-chloro-4-fluoro-5-[5-fluoro-2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]benzoate
CID 21270733
2-chloro-4,5-difluorobenzoic acid;hydrochloride
CID 67860765
2-chloro-4-fluoro-N-hydroxy-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzamide
CID 158293375
1-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxycyclopropane-1-carboxylic acid
CID 170444694

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-(5-fluoro-3,4-dimethyl-2,6-dioxopyrimidin-1-yl)benzoic acid?
The IUPAC name of 2-chloro-4-fluoro-5-(5-fluoro-3,4-dimethyl-2,6-dioxopyrimidin-1-yl)benzoic acid (CID 67910798) is 2-chloro-4-fluoro-5-(5-fluoro-3,4-dimethyl-2,6-dioxopyrimidin-1-yl)benzoic acid.
What is the SMILES notation for 2-chloro-4-fluoro-5-(5-fluoro-3,4-dimethyl-2,6-dioxopyrimidin-1-yl)benzoic acid?
The canonical SMILES for 2-chloro-4-fluoro-5-(5-fluoro-3,4-dimethyl-2,6-dioxopyrimidin-1-yl)benzoic acid is Cc1c(F)c(=O)n(-c2cc(C(=O)O)c(Cl)cc2F)c(=O)n1C.
What is the InChIKey of 2-chloro-4-fluoro-5-(5-fluoro-3,4-dimethyl-2,6-dioxopyrimidin-1-yl)benzoic acid?
The InChIKey is QUVJRZOTBXEYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2O4/c1-5-10(16)11(19)18(13(22)17(5)2)9-3-6(12(20)21)7(14)4-8(9)15/h3-4H,1-2H3,(H,20,21).
What are the key properties of 2-chloro-4-fluoro-5-(5-fluoro-3,4-dimethyl-2,6-dioxopyrimidin-1-yl)benzoic acid?
2-chloro-4-fluoro-5-(5-fluoro-3,4-dimethyl-2,6-dioxopyrimidin-1-yl)benzoic acid has a molecular weight of 330.67 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-(5-fluoro-3,4-dimethyl-2,6-dioxopyrimidin-1-yl)benzoic acid is sourced from PubChem (CID 67910798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).