2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-4-fluorobenzoic acid

C11H6ClFN2O4 — CID 107016574

IUPAC2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1Oc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H6ClFN2O4/c12-8-9(16)14-4-15-10(8)19-7-3-5(13)1-2-6(7)11(17)18/h1-4H,(H,17,18)(H,14,15,16)
InChIKeyNTXHCWXBXWPSRO-UHFFFAOYSA-N
MW284.63 g/mol
LogP2.05
Rot. Bonds3

About 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-4-fluorobenzoic acid

2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-4-fluorobenzoic acid (PubChem CID 107016574) has the molecular formula C11H6ClFN2O4 and a molecular weight of 284.63 g/mol. Its IUPAC name is 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-4-fluorobenzoic acid
PubChem CID107016574
Molecular FormulaC11H6ClFN2O4
Molecular Weight284.63 g/mol
Exact Mass284.00
IUPAC Name2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)cc1Oc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H6ClFN2O4/c12-8-9(16)14-4-15-10(8)19-7-3-5(13)1-2-6(7)11(17)18/h1-4H,(H,17,18)(H,14,15,16)
InChIKeyNTXHCWXBXWPSRO-UHFFFAOYSA-N
XLogP2.05
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.63
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-(4-fluoro-2-methylphenoxy)-1H-pyrimidin-6-one
CID 114676539
5-chloro-4-(5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676307
2-[(3,5-dichloro-2-pyridinyl)oxy]-4-fluorobenzoic acid
CID 107016480
4-(4-bromo-2-fluorophenoxy)-5-chloro-1H-pyrimidin-6-one
CID 114676189
2-(3-cyanopyrazin-2-yl)oxy-4-fluorobenzoic acid
CID 107016607
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)oxy]-4-methylbenzoic acid
CID 114585672
5-chloro-4-(2-methylsulfanylphenoxy)-1H-pyrimidin-6-one
CID 114676420
3-chloro-2-(2,4-difluorophenoxy)pyridine-4-carboxylic acid
CID 107063249
5-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-2-nitrobenzoic acid
CID 107077957
4-bromo-2-(5-fluoro-2-methylphenoxy)benzoic acid
CID 102987538
5-chloro-4-(2-chloro-4-methylphenoxy)-1H-pyrimidin-6-one
CID 114676397
5-chloro-4-(4-chloro-2-methylphenoxy)-1H-pyrimidin-6-one
CID 114676044

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-4-fluorobenzoic acid?
The IUPAC name of 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-4-fluorobenzoic acid (CID 107016574) is 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-4-fluorobenzoic acid is O=C(O)c1ccc(F)cc1Oc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-4-fluorobenzoic acid?
The InChIKey is NTXHCWXBXWPSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClFN2O4/c12-8-9(16)14-4-15-10(8)19-7-3-5(13)1-2-6(7)11(17)18/h1-4H,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-4-fluorobenzoic acid?
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-4-fluorobenzoic acid has a molecular weight of 284.63 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-4-fluorobenzoic acid is sourced from PubChem (CID 107016574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).