3-[[6-(4-chlorophenyl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid

C22H19ClN2O3 — CID 118174949

IUPAC3-[[6-(4-chlorophenyl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid
SMILESCc1ccc(-c2ccc(Cl)cc2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIInChI=1S/C22H19ClN2O3/c1-12-4-10-17(22(27)28)14(3)19(12)25-21(26)20-13(2)5-11-18(24-20)15-6-8-16(23)9-7-15/h4-11H,1-3H3,(H,25,26)(H,27,28)
InChIKeyJHDFNHKWAIIJMJ-UHFFFAOYSA-N
MW394.86 g/mol
LogP5.28
Rot. Bonds4

About 3-[[6-(4-chlorophenyl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid

3-[[6-(4-chlorophenyl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid (PubChem CID 118174949) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is 3-[[6-(4-chlorophenyl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[[6-(4-chlorophenyl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid
PubChem CID118174949
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC Name3-[[6-(4-chlorophenyl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid
SMILESCc1ccc(-c2ccc(Cl)cc2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIInChI=1S/C22H19ClN2O3/c1-12-4-10-17(22(27)28)14(3)19(12)25-21(26)20-13(2)5-11-18(24-20)15-6-8-16(23)9-7-15/h4-11H,1-3H3,(H,25,26)(H,27,28)
InChIKeyJHDFNHKWAIIJMJ-UHFFFAOYSA-N
XLogP5.28
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.86
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-chlorophenyl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid?
The IUPAC name of 3-[[6-(4-chlorophenyl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid (CID 118174949) is 3-[[6-(4-chlorophenyl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid.
What is the SMILES notation for 3-[[6-(4-chlorophenyl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid?
The canonical SMILES for 3-[[6-(4-chlorophenyl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid is Cc1ccc(-c2ccc(Cl)cc2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C.
What is the InChIKey of 3-[[6-(4-chlorophenyl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid?
The InChIKey is JHDFNHKWAIIJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c1-12-4-10-17(22(27)28)14(3)19(12)25-21(26)20-13(2)5-11-18(24-20)15-6-8-16(23)9-7-15/h4-11H,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 3-[[6-(4-chlorophenyl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid?
3-[[6-(4-chlorophenyl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid has a molecular weight of 394.86 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-chlorophenyl)-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid is sourced from PubChem (CID 118174949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).