4-(4-tert-butylphenyl)-2-(4-fluoroanilino)benzoic acid

C23H22FNO2 — CID 68962853

IUPAC4-(4-tert-butylphenyl)-2-(4-fluoroanilino)benzoic acid
SMILESCC(C)(C)c1ccc(-c2ccc(C(=O)O)c(Nc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C23H22FNO2/c1-23(2,3)17-7-4-15(5-8-17)16-6-13-20(22(26)27)21(14-16)25-19-11-9-18(24)10-12-19/h4-14,25H,1-3H3,(H,26,27)
InChIKeyCSIWSRRQZSAANH-UHFFFAOYSA-N
MW363.43 g/mol
LogP6.23
Rot. Bonds4

About 4-(4-tert-butylphenyl)-2-(4-fluoroanilino)benzoic acid

4-(4-tert-butylphenyl)-2-(4-fluoroanilino)benzoic acid (PubChem CID 68962853) has the molecular formula C23H22FNO2 and a molecular weight of 363.43 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-2-(4-fluoroanilino)benzoic acid.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-2-(4-fluoroanilino)benzoic acid
PubChem CID68962853
Molecular FormulaC23H22FNO2
Molecular Weight363.43 g/mol
Exact Mass363.16
IUPAC Name4-(4-tert-butylphenyl)-2-(4-fluoroanilino)benzoic acid
SMILESCC(C)(C)c1ccc(-c2ccc(C(=O)O)c(Nc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C23H22FNO2/c1-23(2,3)17-7-4-15(5-8-17)16-6-13-20(22(26)27)21(14-16)25-19-11-9-18(24)10-12-19/h4-14,25H,1-3H3,(H,26,27)
InChIKeyCSIWSRRQZSAANH-UHFFFAOYSA-N
XLogP6.23
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.43
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluoroanilino)-4-(4-fluoro-2-methylphenyl)benzoic acid
CID 68963266
tert-butyl 4-bromo-2-(4-fluoroanilino)benzoate;tert-butyl 2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoate;2-(4-fluoroanilino)-4-(4-hydroxyphenyl)benzoic acid
CID 160614339
2-(4-acetylanilino)-4-phenylbenzoic acid
CID 68960140
methyl 2-(4-fluoroanilino)-4-(4-methylphenyl)benzoate;propane
CID 143291749
4-tert-butyl-2-(3-tert-butylanilino)benzoic acid
CID 139034527
2-(2-fluoroanilino)-4-phenylbenzoic acid
CID 68958907
2-(4-tert-butylphenyl)-5-fluorobenzoic acid
CID 16768740
2-(4-fluoroanilino)-5-methylbenzoic acid
CID 55222818
4-(4-fluorophenyl)-2-methylbenzoic acid
CID 46314576
2-(2-hydroxyanilino)-4-phenylbenzoic acid
CID 68960538
4-(4-tert-butylanilino)pyridine-3-carboxylic acid
CID 81232443
dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate
CID 21058668

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-2-(4-fluoroanilino)benzoic acid?
The IUPAC name of 4-(4-tert-butylphenyl)-2-(4-fluoroanilino)benzoic acid (CID 68962853) is 4-(4-tert-butylphenyl)-2-(4-fluoroanilino)benzoic acid.
What is the SMILES notation for 4-(4-tert-butylphenyl)-2-(4-fluoroanilino)benzoic acid?
The canonical SMILES for 4-(4-tert-butylphenyl)-2-(4-fluoroanilino)benzoic acid is CC(C)(C)c1ccc(-c2ccc(C(=O)O)c(Nc3ccc(F)cc3)c2)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-2-(4-fluoroanilino)benzoic acid?
The InChIKey is CSIWSRRQZSAANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO2/c1-23(2,3)17-7-4-15(5-8-17)16-6-13-20(22(26)27)21(14-16)25-19-11-9-18(24)10-12-19/h4-14,25H,1-3H3,(H,26,27).
What are the key properties of 4-(4-tert-butylphenyl)-2-(4-fluoroanilino)benzoic acid?
4-(4-tert-butylphenyl)-2-(4-fluoroanilino)benzoic acid has a molecular weight of 363.43 g/mol, XLogP of 6.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-2-(4-fluoroanilino)benzoic acid is sourced from PubChem (CID 68962853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).