4-(5-chloropyrimidin-4-yl)oxy-2-fluorobenzoic acid

C11H6ClFN2O3 — CID 107677397

IUPAC4-(5-chloropyrimidin-4-yl)oxy-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(Oc2ncncc2Cl)cc1F
InChIInChI=1S/C11H6ClFN2O3/c12-8-4-14-5-15-10(8)18-6-1-2-7(11(16)17)9(13)3-6/h1-5H,(H,16,17)
InChIKeyDNJRDWNYMUPBBU-UHFFFAOYSA-N
MW268.63 g/mol
LogP2.76
Rot. Bonds3

About 4-(5-chloropyrimidin-4-yl)oxy-2-fluorobenzoic acid

4-(5-chloropyrimidin-4-yl)oxy-2-fluorobenzoic acid (PubChem CID 107677397) has the molecular formula C11H6ClFN2O3 and a molecular weight of 268.63 g/mol. Its IUPAC name is 4-(5-chloropyrimidin-4-yl)oxy-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(5-chloropyrimidin-4-yl)oxy-2-fluorobenzoic acid
PubChem CID107677397
Molecular FormulaC11H6ClFN2O3
Molecular Weight268.63 g/mol
Exact Mass268.01
IUPAC Name4-(5-chloropyrimidin-4-yl)oxy-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(Oc2ncncc2Cl)cc1F
InChIInChI=1S/C11H6ClFN2O3/c12-8-4-14-5-15-10(8)18-6-1-2-7(11(16)17)9(13)3-6/h1-5H,(H,16,17)
InChIKeyDNJRDWNYMUPBBU-UHFFFAOYSA-N
XLogP2.76
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.63
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-Chloro-5-fluoro-4-pyrimidinyl)oxy]benzaldehyde
CID 1714314
4-(Pyrimidin-2-yloxy)-benzoic acid
CID 2763568
Methyl 4-((5-bromopyrimidin-2-yl)oxy)benzoate
CID 27274825
4-{[4-(Trifluoromethyl)pyrimidin-2-yl]oxy}benzoic acid
CID 26986133
[4-(Dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 4-methoxybenzoate
CID 57818480
(Z)-2-[2-(5-chloro-6-fluoropyrimidin-4-yl)oxyphenyl]-3-methoxyprop-2-enoic acid
CID 67663661
2-[2-(5-Chloro-6-fluoropyrimidin-4-yl)oxyphenyl]-3-methoxyprop-2-enoic acid
CID 67663668
2-Fluoro-4-[3-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]butoxy]benzoic acid
CID 76073412
4-[3-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorobenzoic acid
CID 77106143
2-Fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzoic acid
CID 77106348
4-((6-(Trifluoromethyl)pyrimidin-4-yl)oxy)benzoic acid
CID 97628371
4-(5-Fluoropyrimidin-2-yl)oxybenzoic acid
CID 104606512

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloropyrimidin-4-yl)oxy-2-fluorobenzoic acid?
The IUPAC name of 4-(5-chloropyrimidin-4-yl)oxy-2-fluorobenzoic acid (CID 107677397) is 4-(5-chloropyrimidin-4-yl)oxy-2-fluorobenzoic acid.
What is the SMILES notation for 4-(5-chloropyrimidin-4-yl)oxy-2-fluorobenzoic acid?
The canonical SMILES for 4-(5-chloropyrimidin-4-yl)oxy-2-fluorobenzoic acid is O=C(O)c1ccc(Oc2ncncc2Cl)cc1F.
What is the InChIKey of 4-(5-chloropyrimidin-4-yl)oxy-2-fluorobenzoic acid?
The InChIKey is DNJRDWNYMUPBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClFN2O3/c12-8-4-14-5-15-10(8)18-6-1-2-7(11(16)17)9(13)3-6/h1-5H,(H,16,17).
What are the key properties of 4-(5-chloropyrimidin-4-yl)oxy-2-fluorobenzoic acid?
4-(5-chloropyrimidin-4-yl)oxy-2-fluorobenzoic acid has a molecular weight of 268.63 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloropyrimidin-4-yl)oxy-2-fluorobenzoic acid is sourced from PubChem (CID 107677397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).