4-[(3-chloro-4-cyano-2-pyridinyl)oxy]-3-methylbenzoic acid

C14H9ClN2O3 — CID 107672883

IUPAC4-[(3-chloro-4-cyano-2-pyridinyl)oxy]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Oc1nccc(C#N)c1Cl
InChIInChI=1S/C14H9ClN2O3/c1-8-6-9(14(18)19)2-3-11(8)20-13-12(15)10(7-16)4-5-17-13/h2-6H,1H3,(H,18,19)
InChIKeyKURSEADJJHRWDZ-UHFFFAOYSA-N
MW288.69 g/mol
LogP3.41
Rot. Bonds3

About 4-[(3-chloro-4-cyano-2-pyridinyl)oxy]-3-methylbenzoic acid

4-[(3-chloro-4-cyano-2-pyridinyl)oxy]-3-methylbenzoic acid (PubChem CID 107672883) has the molecular formula C14H9ClN2O3 and a molecular weight of 288.69 g/mol. Its IUPAC name is 4-[(3-chloro-4-cyano-2-pyridinyl)oxy]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-cyano-2-pyridinyl)oxy]-3-methylbenzoic acid
PubChem CID107672883
Molecular FormulaC14H9ClN2O3
Molecular Weight288.69 g/mol
Exact Mass288.03
IUPAC Name4-[(3-chloro-4-cyano-2-pyridinyl)oxy]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Oc1nccc(C#N)c1Cl
InChIInChI=1S/C14H9ClN2O3/c1-8-6-9(14(18)19)2-3-11(8)20-13-12(15)10(7-16)4-5-17-13/h2-6H,1H3,(H,18,19)
InChIKeyKURSEADJJHRWDZ-UHFFFAOYSA-N
XLogP3.41
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-(2,4-dichlorophenoxy)pyridine-4-carbonitrile
CID 107058848
4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid
CID 107931920
4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-3-methylbenzoic acid
CID 107672761
3-chloro-2-(2-chloro-5-methylphenoxy)pyridine-4-carbonitrile
CID 107058950
2-(2-tert-butyl-5-methylphenoxy)-3-chloropyridine-4-carbonitrile
CID 107058931
3-chloro-2-(3-hydroxynaphthalen-2-yl)oxypyridine-4-carbonitrile
CID 107061464
4-[(3-bromo-2-pyridinyl)oxy]-3-methylbenzoic acid
CID 107672787
4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid
CID 107672821
4-(4-cyano-5,6-dimethylpyridazin-3-yl)oxy-3-methylbenzoic acid
CID 107672819
4-(4-cyanophenoxy)-3-methylbenzoic acid
CID 55040112
3-methyl-4-[(2-oxo-1H-pyrazin-3-yl)oxy]benzoic acid
CID 107672841
4-(5-cyano-2-methylphenoxy)-3-methylbenzoic acid
CID 107656653

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-cyano-2-pyridinyl)oxy]-3-methylbenzoic acid?
The IUPAC name of 4-[(3-chloro-4-cyano-2-pyridinyl)oxy]-3-methylbenzoic acid (CID 107672883) is 4-[(3-chloro-4-cyano-2-pyridinyl)oxy]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(3-chloro-4-cyano-2-pyridinyl)oxy]-3-methylbenzoic acid?
The canonical SMILES for 4-[(3-chloro-4-cyano-2-pyridinyl)oxy]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1Oc1nccc(C#N)c1Cl.
What is the InChIKey of 4-[(3-chloro-4-cyano-2-pyridinyl)oxy]-3-methylbenzoic acid?
The InChIKey is KURSEADJJHRWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O3/c1-8-6-9(14(18)19)2-3-11(8)20-13-12(15)10(7-16)4-5-17-13/h2-6H,1H3,(H,18,19).
What are the key properties of 4-[(3-chloro-4-cyano-2-pyridinyl)oxy]-3-methylbenzoic acid?
4-[(3-chloro-4-cyano-2-pyridinyl)oxy]-3-methylbenzoic acid has a molecular weight of 288.69 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-cyano-2-pyridinyl)oxy]-3-methylbenzoic acid is sourced from PubChem (CID 107672883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).