4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid

C17H13ClFNO4 — CID 90709874

IUPAC4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClFNO4/c18-12-3-7-14(8-4-12)20(16(22)9-15(21)17(23)24)10-11-1-5-13(19)6-2-11/h1-8H,9-10H2,(H,23,24)
InChIKeyAUEMMWNGSLMLAZ-UHFFFAOYSA-N
MW349.75 g/mol
LogP3.06
Rot. Bonds6

About 4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid

4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid (PubChem CID 90709874) has the molecular formula C17H13ClFNO4 and a molecular weight of 349.75 g/mol. Its IUPAC name is 4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid
PubChem CID90709874
Molecular FormulaC17H13ClFNO4
Molecular Weight349.75 g/mol
Exact Mass349.05
IUPAC Name4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClFNO4/c18-12-3-7-14(8-4-12)20(16(22)9-15(21)17(23)24)10-11-1-5-13(19)6-2-11/h1-8H,9-10H2,(H,23,24)
InChIKeyAUEMMWNGSLMLAZ-UHFFFAOYSA-N
XLogP3.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.75
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxo-butanoic acid
CID 504933
tert-butyl 4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxo-butanoate
CID 505577
tert-butyl 4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxo-butanoate
CID 505582
N-(3,4-Dichloro-phenyl)-N-[3-(2,4-difluoro-phenyl)-allyl]-2-oxo-succinamic acid
CID 6478531
tert-butyl 4-(3,4-dichloro-N-[(E)-3-(2,4-difluorophenyl)allyl]anilino)-2,4-dioxo-butanoate
CID 6478558
3-[(4-Chloro-phenyl)-(4-fluoro-benzyl)-carbamoyl]-2-hydroxy-acrylic acid
CID 54689342
2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoic acid
CID 504882
2,4-dioxo-4-(N-phenethylanilino)butanoic acid
CID 504884
2,4-dioxo-4-[N-(4-phenylbutyl)anilino]butanoic acid
CID 504886
N-Benzyl-2-oxo-N-phenyl-succinamic acid
CID 504942
4-[(2-Chlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoic acid
CID 9969019
4-[(2-Chlorophenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2,4-dioxobutanoic acid
CID 10270961

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid (CID 90709874) is 4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(Cc1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid?
The InChIKey is AUEMMWNGSLMLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO4/c18-12-3-7-14(8-4-12)20(16(22)9-15(21)17(23)24)10-11-1-5-13(19)6-2-11/h1-8H,9-10H2,(H,23,24).
What are the key properties of 4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid?
4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid has a molecular weight of 349.75 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 90709874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).