4-[4-[(2,4-difluorobenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid

C17H14F2N2O4 — CID 74014492

IUPAC4-[4-[(2,4-difluorobenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid
SMILESO=C(O)CCC(=NO)c1ccc(NC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C17H14F2N2O4/c18-11-3-6-13(14(19)9-11)17(24)20-12-4-1-10(2-5-12)15(21-25)7-8-16(22)23/h1-6,9,25H,7-8H2,(H,20,24)(H,22,23)
InChIKeyUUTKMFOCJHPUQE-UHFFFAOYSA-N
MW348.31 g/mol
LogP3.26
Rot. Bonds6

About 4-[4-[(2,4-difluorobenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid

4-[4-[(2,4-difluorobenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid (PubChem CID 74014492) has the molecular formula C17H14F2N2O4 and a molecular weight of 348.31 g/mol. Its IUPAC name is 4-[4-[(2,4-difluorobenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid.

Molecular Properties

Compound Name4-[4-[(2,4-difluorobenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid
PubChem CID74014492
Molecular FormulaC17H14F2N2O4
Molecular Weight348.31 g/mol
Exact Mass348.09
IUPAC Name4-[4-[(2,4-difluorobenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid
SMILESO=C(O)CCC(=NO)c1ccc(NC(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C17H14F2N2O4/c18-11-3-6-13(14(19)9-11)17(24)20-12-4-1-10(2-5-12)15(21-25)7-8-16(22)23/h1-6,9,25H,7-8H2,(H,20,24)(H,22,23)
InChIKeyUUTKMFOCJHPUQE-UHFFFAOYSA-N
XLogP3.26
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(2,4-difluorobenzoyl)amino]benzoyl]amino]propanoic acid
CID 108808623
2,4-difluoro-N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]benzamide
CID 24697449
(4E)-4-[4-[(4-ethylbenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid
CID 22992471
(4Z)-4-[4-[(4-ethylbenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid
CID 10268829
(4Z)-4-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid
CID 10271176
(4Z)-4-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid
CID 10309256
(4E)-4-[4-(butanoylamino)phenyl]-4-hydroxyiminobutanoic acid
CID 22992451
2,4-difluoro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]benzamide
CID 4796910
butyl 4-[(2,4-difluorobenzoyl)amino]benzoate
CID 7760837
4-chloro-2-fluoro-N-(4-fluorophenyl)benzamide
CID 26687726
2-fluoro-4-hydroxy-N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide
CID 107677292
2,4-difluoro-N-[4-(2-methoxyethoxy)phenyl]benzamide
CID 17178097

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2,4-difluorobenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid?
The IUPAC name of 4-[4-[(2,4-difluorobenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid (CID 74014492) is 4-[4-[(2,4-difluorobenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid.
What is the SMILES notation for 4-[4-[(2,4-difluorobenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid?
The canonical SMILES for 4-[4-[(2,4-difluorobenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid is O=C(O)CCC(=NO)c1ccc(NC(=O)c2ccc(F)cc2F)cc1.
What is the InChIKey of 4-[4-[(2,4-difluorobenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid?
The InChIKey is UUTKMFOCJHPUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O4/c18-11-3-6-13(14(19)9-11)17(24)20-12-4-1-10(2-5-12)15(21-25)7-8-16(22)23/h1-6,9,25H,7-8H2,(H,20,24)(H,22,23).
What are the key properties of 4-[4-[(2,4-difluorobenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid?
4-[4-[(2,4-difluorobenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid has a molecular weight of 348.31 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2,4-difluorobenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid is sourced from PubChem (CID 74014492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).