2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(4-fluorophenyl)benzoic acid

C24H21ClFNO3 — CID 71306385

IUPAC2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(4-fluorophenyl)benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(-c3ccc(F)cc3)cc2C(=O)O)cc1
InChIInChI=1S/C24H21ClFNO3/c1-24(2,3)16-8-4-15(5-9-16)22(28)27-21-13-20(25)18(12-19(21)23(29)30)14-6-10-17(26)11-7-14/h4-13H,1-3H3,(H,27,28)(H,29,30)
InChIKeyYSWUKGBXTPCAKQ-UHFFFAOYSA-N
MW425.89 g/mol
LogP6.39
Rot. Bonds4

About 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(4-fluorophenyl)benzoic acid

2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(4-fluorophenyl)benzoic acid (PubChem CID 71306385) has the molecular formula C24H21ClFNO3 and a molecular weight of 425.89 g/mol. Its IUPAC name is 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(4-fluorophenyl)benzoic acid.

Molecular Properties

Compound Name2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(4-fluorophenyl)benzoic acid
PubChem CID71306385
Molecular FormulaC24H21ClFNO3
Molecular Weight425.89 g/mol
Exact Mass425.12
IUPAC Name2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(4-fluorophenyl)benzoic acid
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(-c3ccc(F)cc3)cc2C(=O)O)cc1
InChIInChI=1S/C24H21ClFNO3/c1-24(2,3)16-8-4-15(5-9-16)22(28)27-21-13-20(25)18(12-19(21)23(29)30)14-6-10-17(26)11-7-14/h4-13H,1-3H3,(H,27,28)(H,29,30)
InChIKeyYSWUKGBXTPCAKQ-UHFFFAOYSA-N
XLogP6.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.89
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-pyridin-3-ylbenzoic acid
CID 71307927
2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzoic acid
CID 72710547
2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(furan-2-yl)benzoic acid
CID 72710540
4-tert-butyl-N-[2-[(4-fluorobenzoyl)amino]phenyl]benzamide
CID 10500600
4-fluoro-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 16789233
2-(4-tert-butylphenyl)-5-fluorobenzoic acid
CID 16768740
4-(2,4-difluorophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 67343027
2-[(3,4-dichlorobenzoyl)amino]-5-fluorobenzoic acid
CID 28545385
4-amino-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 63116302
4-(2-chloro-5-fluorophenyl)benzoic acid
CID 53426192
4-tert-butyl-N-(2,4-dichlorophenyl)benzamide
CID 773784
4-(4-tert-butylphenyl)-2-(4-fluoroanilino)benzoic acid
CID 68962853

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(4-fluorophenyl)benzoic acid?
The IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(4-fluorophenyl)benzoic acid (CID 71306385) is 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(4-fluorophenyl)benzoic acid.
What is the SMILES notation for 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(4-fluorophenyl)benzoic acid?
The canonical SMILES for 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(4-fluorophenyl)benzoic acid is CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(-c3ccc(F)cc3)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(4-fluorophenyl)benzoic acid?
The InChIKey is YSWUKGBXTPCAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFNO3/c1-24(2,3)16-8-4-15(5-9-16)22(28)27-21-13-20(25)18(12-19(21)23(29)30)14-6-10-17(26)11-7-14/h4-13H,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(4-fluorophenyl)benzoic acid?
2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(4-fluorophenyl)benzoic acid has a molecular weight of 425.89 g/mol, XLogP of 6.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylbenzoyl)amino]-4-chloro-5-(4-fluorophenyl)benzoic acid is sourced from PubChem (CID 71306385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).