3-[2-[2-(4-tert-butylphenyl)propan-2-yl]-N-formyl-4-(trifluoromethoxy)anilino]benzoic acid

C28H28F3NO4 — CID 174210111

IUPAC3-[2-[2-(4-tert-butylphenyl)propan-2-yl]-N-formyl-4-(trifluoromethoxy)anilino]benzoic acid
SMILESCC(C)(C)c1ccc(C(C)(C)c2cc(OC(F)(F)F)ccc2N(C=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C28H28F3NO4/c1-26(2,3)19-9-11-20(12-10-19)27(4,5)23-16-22(36-28(29,30)31)13-14-24(23)32(17-33)21-8-6-7-18(15-21)25(34)35/h6-17H,1-5H3,(H,34,35)
InChIKeyMWJQUCGTUXLALG-UHFFFAOYSA-N
MW499.53 g/mol
LogP7.20
Rot. Bonds7

About 3-[2-[2-(4-tert-butylphenyl)propan-2-yl]-N-formyl-4-(trifluoromethoxy)anilino]benzoic acid

3-[2-[2-(4-tert-butylphenyl)propan-2-yl]-N-formyl-4-(trifluoromethoxy)anilino]benzoic acid (PubChem CID 174210111) has the molecular formula C28H28F3NO4 and a molecular weight of 499.53 g/mol. Its IUPAC name is 3-[2-[2-(4-tert-butylphenyl)propan-2-yl]-N-formyl-4-(trifluoromethoxy)anilino]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-(4-tert-butylphenyl)propan-2-yl]-N-formyl-4-(trifluoromethoxy)anilino]benzoic acid
PubChem CID174210111
Molecular FormulaC28H28F3NO4
Molecular Weight499.53 g/mol
Exact Mass499.20
IUPAC Name3-[2-[2-(4-tert-butylphenyl)propan-2-yl]-N-formyl-4-(trifluoromethoxy)anilino]benzoic acid
SMILESCC(C)(C)c1ccc(C(C)(C)c2cc(OC(F)(F)F)ccc2N(C=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C28H28F3NO4/c1-26(2,3)19-9-11-20(12-10-19)27(4,5)23-16-22(36-28(29,30)31)13-14-24(23)32(17-33)21-8-6-7-18(15-21)25(34)35/h6-17H,1-5H3,(H,34,35)
InChIKeyMWJQUCGTUXLALG-UHFFFAOYSA-N
XLogP7.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[2-[2-(4-tert-butylphenyl)propan-2-yl]-N-formyl-4-(trifluoromethoxy)anilino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
CID 67175821
3-(dimethylamino)-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38205833
1,2-ditert-butyl-4-(trifluoromethoxy)benzene
CID 153490283
3-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid;hydrochloride
CID 67278377
3-[2-hydroxy-4-(trifluoromethoxy)phenyl]benzoic acid
CID 171115617
3-[amino(formyl)amino]benzoic acid
CID 174600142
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
methyl 2-(4-tert-butyl-N-[3-[4-(trifluoromethoxy)phenyl]phenyl]anilino)-2-oxoacetate
CID 59820866
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
5-(trifluoromethoxy)-2-[3-(trifluoromethoxy)benzoyl]benzoic acid
CID 22079272
3-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
CID 67174941
3-[methyl(pyrimidin-2-yl)amino]benzoic acid
CID 82512926

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-tert-butylphenyl)propan-2-yl]-N-formyl-4-(trifluoromethoxy)anilino]benzoic acid?
The IUPAC name of 3-[2-[2-(4-tert-butylphenyl)propan-2-yl]-N-formyl-4-(trifluoromethoxy)anilino]benzoic acid (CID 174210111) is 3-[2-[2-(4-tert-butylphenyl)propan-2-yl]-N-formyl-4-(trifluoromethoxy)anilino]benzoic acid.
What is the SMILES notation for 3-[2-[2-(4-tert-butylphenyl)propan-2-yl]-N-formyl-4-(trifluoromethoxy)anilino]benzoic acid?
The canonical SMILES for 3-[2-[2-(4-tert-butylphenyl)propan-2-yl]-N-formyl-4-(trifluoromethoxy)anilino]benzoic acid is CC(C)(C)c1ccc(C(C)(C)c2cc(OC(F)(F)F)ccc2N(C=O)c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[2-[2-(4-tert-butylphenyl)propan-2-yl]-N-formyl-4-(trifluoromethoxy)anilino]benzoic acid?
The InChIKey is MWJQUCGTUXLALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO4/c1-26(2,3)19-9-11-20(12-10-19)27(4,5)23-16-22(36-28(29,30)31)13-14-24(23)32(17-33)21-8-6-7-18(15-21)25(34)35/h6-17H,1-5H3,(H,34,35).
What are the key properties of 3-[2-[2-(4-tert-butylphenyl)propan-2-yl]-N-formyl-4-(trifluoromethoxy)anilino]benzoic acid?
3-[2-[2-(4-tert-butylphenyl)propan-2-yl]-N-formyl-4-(trifluoromethoxy)anilino]benzoic acid has a molecular weight of 499.53 g/mol, XLogP of 7.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-tert-butylphenyl)propan-2-yl]-N-formyl-4-(trifluoromethoxy)anilino]benzoic acid is sourced from PubChem (CID 174210111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).