4-(5-tert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid

C20H22FNO4 — CID 42938103

IUPAC4-(5-tert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid
SMILESCC(C)(C)c1ccc(O)c(NC(=O)CC(C(=O)O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H22FNO4/c1-20(2,3)13-6-9-17(23)16(10-13)22-18(24)11-15(19(25)26)12-4-7-14(21)8-5-12/h4-10,15,23H,11H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyHMXZPBUXUITMAV-UHFFFAOYSA-N
MW359.40 g/mol
LogP4.03
Rot. Bonds5

About 4-(5-tert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid

4-(5-tert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid (PubChem CID 42938103) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is 4-(5-tert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-tert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid
PubChem CID42938103
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Name4-(5-tert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid
SMILESCC(C)(C)c1ccc(O)c(NC(=O)CC(C(=O)O)c2ccc(F)cc2)c1
InChIInChI=1S/C20H22FNO4/c1-20(2,3)13-6-9-17(23)16(10-13)22-18(24)11-15(19(25)26)12-4-7-14(21)8-5-12/h4-10,15,23H,11H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyHMXZPBUXUITMAV-UHFFFAOYSA-N
XLogP4.03
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(5-tert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid (CID 42938103) is 4-(5-tert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-tert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(5-tert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid is CC(C)(C)c1ccc(O)c(NC(=O)CC(C(=O)O)c2ccc(F)cc2)c1.
What is the InChIKey of 4-(5-tert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid?
The InChIKey is HMXZPBUXUITMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-20(2,3)13-6-9-17(23)16(10-13)22-18(24)11-15(19(25)26)12-4-7-14(21)8-5-12/h4-10,15,23H,11H2,1-3H3,(H,22,24)(H,25,26).
What are the key properties of 4-(5-tert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid?
4-(5-tert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid has a molecular weight of 359.40 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 42938103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).