4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoic acid

C13H8ClF2NO3 — CID 58042424

IUPAC4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoic acid
SMILESCc1ncc(Oc2cc(F)c(C(=O)O)cc2F)cc1Cl
InChIInChI=1S/C13H8ClF2NO3/c1-6-9(14)2-7(5-17-6)20-12-4-10(15)8(13(18)19)3-11(12)16/h2-5H,1H3,(H,18,19)
InChIKeyGTVFVJQSVYPABR-UHFFFAOYSA-N
MW299.66 g/mol
LogP3.81
Rot. Bonds3

About 4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoic acid

4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoic acid (PubChem CID 58042424) has the molecular formula C13H8ClF2NO3 and a molecular weight of 299.66 g/mol. Its IUPAC name is 4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoic acid
PubChem CID58042424
Molecular FormulaC13H8ClF2NO3
Molecular Weight299.66 g/mol
Exact Mass299.02
IUPAC Name4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoic acid
SMILESCc1ncc(Oc2cc(F)c(C(=O)O)cc2F)cc1Cl
InChIInChI=1S/C13H8ClF2NO3/c1-6-9(14)2-7(5-17-6)20-12-4-10(15)8(13(18)19)3-11(12)16/h2-5H,1H3,(H,18,19)
InChIKeyGTVFVJQSVYPABR-UHFFFAOYSA-N
XLogP3.81
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.66
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Pyridin-3-yl 3-chlorobenzoate
CID 943638
5-(Benzyloxy)pyridine-2-carboxylic acid
CID 18379352
5-Chloropyridin-3-yl 4-chlorobenzoate
CID 16202740
5-Chloropyridin-3-yl 3-methoxybenzoate
CID 16204324
4-{[5-(Trifluoromethyl)pyridin-2-yl]oxy}benzoic acid
CID 3730311
Picolinic acid, 5-(p-tolyloxy)-
CID 3055222
Picolinic acid, 5-(m-chlorophenoxy)-
CID 3055226
3-Pyridinyl 4-methoxybenzoate
CID 1120962
Pyridin-3-yl 4-ethoxybenzoate
CID 168284632
1-(4-{[3-Chloro-5-(trifluoromethyl)-2-pyridyl]methoxy}phenyl)ethan-1-one
CID 2745745
6-Methylpyridin-3-yl 4-butoxybenzoate
CID 3245584
Pyridin-3-yl 4-chlorobenzoate hydrochloride
CID 6602830

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoic acid?
The IUPAC name of 4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoic acid (CID 58042424) is 4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoic acid.
What is the SMILES notation for 4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoic acid?
The canonical SMILES for 4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoic acid is Cc1ncc(Oc2cc(F)c(C(=O)O)cc2F)cc1Cl.
What is the InChIKey of 4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoic acid?
The InChIKey is GTVFVJQSVYPABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF2NO3/c1-6-9(14)2-7(5-17-6)20-12-4-10(15)8(13(18)19)3-11(12)16/h2-5H,1H3,(H,18,19).
What are the key properties of 4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoic acid?
4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoic acid has a molecular weight of 299.66 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-6-methyl-3-pyridinyl)oxy]-2,5-difluorobenzoic acid is sourced from PubChem (CID 58042424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).