2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-pyridin-3-ylbenzoic acid

C23H21ClN2O3 — CID 71307927

IUPAC2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-pyridin-3-ylbenzoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(-c3cccnc3)cc2C(=O)O)cc1
InChIInChI=1S/C23H21ClN2O3/c1-23(2,3)16-8-6-14(7-9-16)21(27)26-20-12-19(24)17(11-18(20)22(28)29)15-5-4-10-25-13-15/h4-13H,1-3H3,(H,26,27)(H,28,29)
InChIKeyMMJSXYJOVHKKRD-UHFFFAOYSA-N
MW408.89 g/mol
LogP5.65
Rot. Bonds4

About 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-pyridin-3-ylbenzoic acid

2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-pyridin-3-ylbenzoic acid (PubChem CID 71307927) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-pyridin-3-ylbenzoic acid.

Molecular Properties

Compound Name2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-pyridin-3-ylbenzoic acid
PubChem CID71307927
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Name2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-pyridin-3-ylbenzoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(-c3cccnc3)cc2C(=O)O)cc1
InChIInChI=1S/C23H21ClN2O3/c1-23(2,3)16-8-6-14(7-9-16)21(27)26-20-12-19(24)17(11-18(20)22(28)29)15-5-4-10-25-13-15/h4-13H,1-3H3,(H,26,27)(H,28,29)
InChIKeyMMJSXYJOVHKKRD-UHFFFAOYSA-N
XLogP5.65
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.89
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(4-fluorophenyl)benzoic acid
CID 71306385
2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(furan-2-yl)benzoic acid
CID 72710540
2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid
CID 72710547
5-[(4-tert-butylbenzoyl)amino]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid
CID 142774008
4-tert-butyl-N-pyridin-3-ylbenzamide
CID 676176
N-[2-[(4-tert-butylbenzoyl)amino]phenyl]pyridine-3-carboxamide
CID 31974220
5-[(4-pyridin-3-ylbenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 146021058
4-chloro-2-(pyridine-3-carbonylamino)benzoic acid
CID 16772480
3,4-dipyridin-3-ylbenzoic acid
CID 46316417
N-(2-chloro-3-pyridinyl)-4-pyridin-3-ylbenzamide
CID 59673856
N-[3-(4-tert-butylbenzoyl)phenyl]pyridine-3-carboxamide
CID 100629013
N-(3-amino-4-pyridinyl)-4-tert-butylbenzamide
CID 63063621

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-pyridin-3-ylbenzoic acid?
The IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-pyridin-3-ylbenzoic acid (CID 71307927) is 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-pyridin-3-ylbenzoic acid.
What is the SMILES notation for 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-pyridin-3-ylbenzoic acid?
The canonical SMILES for 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-pyridin-3-ylbenzoic acid is CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(-c3cccnc3)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-pyridin-3-ylbenzoic acid?
The InChIKey is MMJSXYJOVHKKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-23(2,3)16-8-6-14(7-9-16)21(27)26-20-12-19(24)17(11-18(20)22(28)29)15-5-4-10-25-13-15/h4-13H,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-pyridin-3-ylbenzoic acid?
2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-pyridin-3-ylbenzoic acid has a molecular weight of 408.89 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-pyridin-3-ylbenzoic acid is sourced from PubChem (CID 71307927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).