2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-4-fluorobenzoic acid

C15H11FN2O3 — CID 107016460

IUPAC2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-4-fluorobenzoic acid
SMILESCc1cc(C)c(C#N)c(Oc2cc(F)ccc2C(=O)O)n1
InChIInChI=1S/C15H11FN2O3/c1-8-5-9(2)18-14(12(8)7-17)21-13-6-10(16)3-4-11(13)15(19)20/h3-6H,1-2H3,(H,19,20)
InChIKeyJTIQBCUOYMQDDB-UHFFFAOYSA-N
MW286.26 g/mol
LogP3.20
Rot. Bonds3

About 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-4-fluorobenzoic acid

2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-4-fluorobenzoic acid (PubChem CID 107016460) has the molecular formula C15H11FN2O3 and a molecular weight of 286.26 g/mol. Its IUPAC name is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-4-fluorobenzoic acid
PubChem CID107016460
Molecular FormulaC15H11FN2O3
Molecular Weight286.26 g/mol
Exact Mass286.08
IUPAC Name2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-4-fluorobenzoic acid
SMILESCc1cc(C)c(C#N)c(Oc2cc(F)ccc2C(=O)O)n1
InChIInChI=1S/C15H11FN2O3/c1-8-5-9(2)18-14(12(8)7-17)21-13-6-10(16)3-4-11(13)15(19)20/h3-6H,1-2H3,(H,19,20)
InChIKeyJTIQBCUOYMQDDB-UHFFFAOYSA-N
XLogP3.20
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-3-methylbenzoic acid
CID 107672761
2-(3-cyanopyrazin-2-yl)oxy-4-fluorobenzoic acid
CID 107016607
2-(3-chloro-2-cyanophenoxy)-4-fluorobenzoic acid
CID 107016561
2-(2,5-difluorophenoxy)-4,6-dimethylpyridine-3-carboxylic acid
CID 63268704
4,6-dimethyl-2-(2-methylsulfanylphenoxy)pyridine-3-carbonitrile
CID 63649827
2-(2-chlorophenoxy)-4,6-dimethylpyridine-3-carbonitrile
CID 61175739
4-bromo-2-(5-fluoro-2-methylphenoxy)benzoic acid
CID 102987538
4-chloro-2-(4-cyano-6-methylpyrimidin-2-yl)oxybenzoic acid
CID 107553002
2-(3,5-difluorophenoxy)-6-methylpyridine-3-carboxylic acid
CID 62783634
2-(3-bromo-5-fluorophenoxy)-4,6-dimethylpyridine-3-carbonitrile
CID 81331685
2-[(3,5-dichloro-2-pyridinyl)oxy]-4-fluorobenzoic acid
CID 107016480
4-fluoro-2-(2-methyl-5-nitrophenoxy)benzoic acid
CID 107016608

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-4-fluorobenzoic acid?
The IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-4-fluorobenzoic acid (CID 107016460) is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-4-fluorobenzoic acid is Cc1cc(C)c(C#N)c(Oc2cc(F)ccc2C(=O)O)n1.
What is the InChIKey of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-4-fluorobenzoic acid?
The InChIKey is JTIQBCUOYMQDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3/c1-8-5-9(2)18-14(12(8)7-17)21-13-6-10(16)3-4-11(13)15(19)20/h3-6H,1-2H3,(H,19,20).
What are the key properties of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-4-fluorobenzoic acid?
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-4-fluorobenzoic acid has a molecular weight of 286.26 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-4-fluorobenzoic acid is sourced from PubChem (CID 107016460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).