4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid

C17H12Cl2FNO4 — CID 91467441

IUPAC4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H12Cl2FNO4/c18-13-6-5-12(7-14(13)19)21(16(23)8-15(22)17(24)25)9-10-1-3-11(20)4-2-10/h1-7H,8-9H2,(H,24,25)
InChIKeyTUTILLJVQVSKEH-UHFFFAOYSA-N
MW384.19 g/mol
LogP3.71
Rot. Bonds6

About 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid

4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid (PubChem CID 91467441) has the molecular formula C17H12Cl2FNO4 and a molecular weight of 384.19 g/mol. Its IUPAC name is 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid
PubChem CID91467441
Molecular FormulaC17H12Cl2FNO4
Molecular Weight384.19 g/mol
Exact Mass383.01
IUPAC Name4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H12Cl2FNO4/c18-13-6-5-12(7-14(13)19)21(16(23)8-15(22)17(24)25)9-10-1-3-11(20)4-2-10/h1-7H,8-9H2,(H,24,25)
InChIKeyTUTILLJVQVSKEH-UHFFFAOYSA-N
XLogP3.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.19
LogP ≤ 53.71
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'}

Analyze 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(Z)-4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2-hydroxy-4-oxobut-2-enoic acid
CID 60115065
4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2-hydroxy-4-oxobut-2-enoic acid
CID 69773938
4-[4-[(3,4-Dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 87726963
4-[4-[(3,4-Dichlorophenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-4-oxobutanoic acid
CID 87726964
4-[4-chloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid
CID 90709874
N-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-1-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 90713739
methyl 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoate
CID 91055942

Frequently Asked Questions

What is the IUPAC name of 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid (CID 91467441) is 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid?
The InChIKey is TUTILLJVQVSKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2FNO4/c18-13-6-5-12(7-14(13)19)21(16(23)8-15(22)17(24)25)9-10-1-3-11(20)4-2-10/h1-7H,8-9H2,(H,24,25).
What are the key properties of 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid?
4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid has a molecular weight of 384.19 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 91467441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).