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

C16H14N2O3 — CID 107672761

IUPAC4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-3-methylbenzoic acid
SMILESCc1cc(C)c(C#N)c(Oc2ccc(C(=O)O)cc2C)n1
InChIInChI=1S/C16H14N2O3/c1-9-6-11(3)18-15(13(9)8-17)21-14-5-4-12(16(19)20)7-10(14)2/h4-7H,1-3H3,(H,19,20)
InChIKeyFHTXRIFKLKBALQ-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.37
Rot. Bonds3

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

4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-3-methylbenzoic acid (PubChem CID 107672761) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-3-methylbenzoic acid
PubChem CID107672761
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-3-methylbenzoic acid
SMILESCc1cc(C)c(C#N)c(Oc2ccc(C(=O)O)cc2C)n1
InChIInChI=1S/C16H14N2O3/c1-9-6-11(3)18-15(13(9)8-17)21-14-5-4-12(16(19)20)7-10(14)2/h4-7H,1-3H3,(H,19,20)
InChIKeyFHTXRIFKLKBALQ-UHFFFAOYSA-N
XLogP3.37
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-cyano-5,6-dimethylpyridazin-3-yl)oxy-3-methylbenzoic acid
CID 107672819
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-4-fluorobenzoic acid
CID 107016460
4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid
CID 107672821
(3-cyano-4,6-dimethyl-2-pyridinyl) 4-methylbenzoate
CID 7573946
4-(2-cyano-4-methylphenoxy)-3-methylbenzoic acid
CID 107931920
4-(4-cyanophenoxy)-3-methylbenzoic acid
CID 55040112
4-[(3-chloro-4-cyano-2-pyridinyl)oxy]-3-methylbenzoic acid
CID 107672883
4-(5-cyano-2-methylphenoxy)-3-methylbenzoic acid
CID 107656653
2-(2,4-dichlorophenoxy)-4,6-dimethylpyridine-3-carbonitrile
CID 60699117
3-methyl-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzoic acid
CID 107672854
2-(2-chlorophenoxy)-4,6-dimethylpyridine-3-carbonitrile
CID 61175739
N-[3-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]phenyl]benzamide
CID 714979

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-3-methylbenzoic acid?
The IUPAC name of 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-3-methylbenzoic acid (CID 107672761) is 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-3-methylbenzoic acid?
The canonical SMILES for 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-3-methylbenzoic acid is Cc1cc(C)c(C#N)c(Oc2ccc(C(=O)O)cc2C)n1.
What is the InChIKey of 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-3-methylbenzoic acid?
The InChIKey is FHTXRIFKLKBALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-9-6-11(3)18-15(13(9)8-17)21-14-5-4-12(16(19)20)7-10(14)2/h4-7H,1-3H3,(H,19,20).
What are the key properties of 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-3-methylbenzoic acid?
4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-3-methylbenzoic acid has a molecular weight of 282.30 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)oxy]-3-methylbenzoic acid is sourced from PubChem (CID 107672761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).