2-amino-6-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-4-phenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid

C37H32F3NO3 — CID 162597608

IUPAC2-amino-6-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-4-phenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid
SMILESCOc1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)c(C(=O)O)c(N)c(-c3ccc(C(F)(F)F)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C37H32F3NO3/c1-36(2,3)26-16-10-23(11-17-26)31-29(24-14-20-28(44-4)21-15-24)30(22-8-6-5-7-9-22)32(34(41)33(31)35(42)43)25-12-18-27(19-13-25)37(38,39)40/h5-21H,41H2,1-4H3,(H,42,43)
InChIKeyOLNPHDVYWWFPKX-UHFFFAOYSA-N
MW595.66 g/mol
LogP9.96
Rot. Bonds6

About 2-amino-6-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-4-phenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid

2-amino-6-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-4-phenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 162597608) has the molecular formula C37H32F3NO3 and a molecular weight of 595.66 g/mol. Its IUPAC name is 2-amino-6-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-4-phenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-4-phenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid
PubChem CID162597608
Molecular FormulaC37H32F3NO3
Molecular Weight595.66 g/mol
Exact Mass595.23
IUPAC Name2-amino-6-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-4-phenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid
SMILESCOc1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)c(C(=O)O)c(N)c(-c3ccc(C(F)(F)F)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C37H32F3NO3/c1-36(2,3)26-16-10-23(11-17-26)31-29(24-14-20-28(44-4)21-15-24)30(22-8-6-5-7-9-22)32(34(41)33(31)35(42)43)25-12-18-27(19-13-25)37(38,39)40/h5-21H,41H2,1-4H3,(H,42,43)
InChIKeyOLNPHDVYWWFPKX-UHFFFAOYSA-N
XLogP9.96
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.66
LogP ≤ 59.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-4-phenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 2-amino-6-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-4-phenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid (CID 162597608) is 2-amino-6-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-4-phenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 2-amino-6-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-4-phenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 2-amino-6-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-4-phenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid is COc1ccc(-c2c(-c3ccc(C(C)(C)C)cc3)c(C(=O)O)c(N)c(-c3ccc(C(F)(F)F)cc3)c2-c2ccccc2)cc1.
What is the InChIKey of 2-amino-6-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-4-phenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is OLNPHDVYWWFPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F3NO3/c1-36(2,3)26-16-10-23(11-17-26)31-29(24-14-20-28(44-4)21-15-24)30(22-8-6-5-7-9-22)32(34(41)33(31)35(42)43)25-12-18-27(19-13-25)37(38,39)40/h5-21H,41H2,1-4H3,(H,42,43).
What are the key properties of 2-amino-6-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-4-phenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid?
2-amino-6-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-4-phenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 595.66 g/mol, XLogP of 9.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(4-tert-butylphenyl)-5-(4-methoxyphenyl)-4-phenyl-3-[4-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 162597608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).