2-tert-butyl-3-(6-chloro-3-methyl-2-pyridinyl)benzoic acid

C17H18ClNO2 — CID 126508510

IUPAC2-tert-butyl-3-(6-chloro-3-methyl-2-pyridinyl)benzoic acid
SMILESCc1ccc(Cl)nc1-c1cccc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C17H18ClNO2/c1-10-8-9-13(18)19-15(10)11-6-5-7-12(16(20)21)14(11)17(2,3)4/h5-9H,1-4H3,(H,20,21)
InChIKeyBZKMRDDFYXPLFG-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.71
Rot. Bonds2

About 2-tert-butyl-3-(6-chloro-3-methyl-2-pyridinyl)benzoic acid

2-tert-butyl-3-(6-chloro-3-methyl-2-pyridinyl)benzoic acid (PubChem CID 126508510) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-tert-butyl-3-(6-chloro-3-methyl-2-pyridinyl)benzoic acid.

Molecular Properties

Compound Name2-tert-butyl-3-(6-chloro-3-methyl-2-pyridinyl)benzoic acid
PubChem CID126508510
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name2-tert-butyl-3-(6-chloro-3-methyl-2-pyridinyl)benzoic acid
SMILESCc1ccc(Cl)nc1-c1cccc(C(=O)O)c1C(C)(C)C
InChIInChI=1S/C17H18ClNO2/c1-10-8-9-13(18)19-15(10)11-6-5-7-12(16(20)21)14(11)17(2,3)4/h5-9H,1-4H3,(H,20,21)
InChIKeyBZKMRDDFYXPLFG-UHFFFAOYSA-N
XLogP4.71
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-3-(3-methyl-2-pyridinyl)benzoic acid
CID 66780485
2-tert-butyl-3-(4-methylphenyl)benzoic acid
CID 67187247
2,3-ditert-butyl-4-methylbenzoic acid
CID 141044713
2-tert-butyl-3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-4-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoic acid
CID 66781010
2,3-ditert-butylbenzoic acid
CID 19875149
3-chloro-2-(2-fluoropropan-2-yl)benzoic acid
CID 84682261
2-(4-tert-butylphenyl)sulfanyl-6-chloropyridine-3-carboxylic acid
CID 63537878
6-chloro-2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 63379837
2-tert-butyl-4-methylbenzene-1,3-dicarboxylic acid;phenol
CID 159453928
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
3-(2-chloro-4,5-dimethylphenyl)-2-fluorobenzoic acid
CID 107957755
2-(2-tert-butyl-3,6-dihydroxyphenyl)benzoic acid
CID 142631283

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(6-chloro-3-methyl-2-pyridinyl)benzoic acid?
The IUPAC name of 2-tert-butyl-3-(6-chloro-3-methyl-2-pyridinyl)benzoic acid (CID 126508510) is 2-tert-butyl-3-(6-chloro-3-methyl-2-pyridinyl)benzoic acid.
What is the SMILES notation for 2-tert-butyl-3-(6-chloro-3-methyl-2-pyridinyl)benzoic acid?
The canonical SMILES for 2-tert-butyl-3-(6-chloro-3-methyl-2-pyridinyl)benzoic acid is Cc1ccc(Cl)nc1-c1cccc(C(=O)O)c1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-(6-chloro-3-methyl-2-pyridinyl)benzoic acid?
The InChIKey is BZKMRDDFYXPLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-10-8-9-13(18)19-15(10)11-6-5-7-12(16(20)21)14(11)17(2,3)4/h5-9H,1-4H3,(H,20,21).
What are the key properties of 2-tert-butyl-3-(6-chloro-3-methyl-2-pyridinyl)benzoic acid?
2-tert-butyl-3-(6-chloro-3-methyl-2-pyridinyl)benzoic acid has a molecular weight of 303.79 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(6-chloro-3-methyl-2-pyridinyl)benzoic acid is sourced from PubChem (CID 126508510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).