4-[3,4-dichloro-N-[(6-fluoronaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid

C21H14Cl2FNO4 — CID 142214479

IUPAC4-[3,4-dichloro-N-[(6-fluoronaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc2cc(F)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H14Cl2FNO4/c22-17-6-5-16(9-18(17)23)25(20(27)10-19(26)21(28)29)11-12-1-2-14-8-15(24)4-3-13(14)7-12/h1-9H,10-11H2,(H,28,29)
InChIKeyCHUVWUGMAHAQJZ-UHFFFAOYSA-N
MW434.25 g/mol
LogP4.86
Rot. Bonds6

About 4-[3,4-dichloro-N-[(6-fluoronaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid

4-[3,4-dichloro-N-[(6-fluoronaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid (PubChem CID 142214479) has the molecular formula C21H14Cl2FNO4 and a molecular weight of 434.25 g/mol. Its IUPAC name is 4-[3,4-dichloro-N-[(6-fluoronaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[3,4-dichloro-N-[(6-fluoronaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid
PubChem CID142214479
Molecular FormulaC21H14Cl2FNO4
Molecular Weight434.25 g/mol
Exact Mass433.03
IUPAC Name4-[3,4-dichloro-N-[(6-fluoronaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc2cc(F)ccc2c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H14Cl2FNO4/c22-17-6-5-16(9-18(17)23)25(20(27)10-19(26)21(28)29)11-12-1-2-14-8-15(24)4-3-13(14)7-12/h1-9H,10-11H2,(H,28,29)
InChIKeyCHUVWUGMAHAQJZ-UHFFFAOYSA-N
XLogP4.86
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.25
LogP ≤ 54.86
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

3-Fluoro-N-naphthalen-2-ylmethyl-2-oxo-N-phenyl-succinamic acid
CID 504947
4-[3,4-dichloro-N-[3-(2,4-difluorophenyl)propyl]anilino]-2,4-dioxo-butanoic acid
CID 504933
N-(3,4-Dichloro-phenyl)-N-[3-(2,4-difluoro-phenyl)-allyl]-2-oxo-succinamic acid
CID 6478531
N-(3,5-Dichloro-phenyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504910
tert-butyl 4-[2-chloro-N-(2-naphthylmethyl)anilino]-2,4-dioxo-butanoate
CID 505567
methyl 4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoate
CID 91055942
4-[3,4-dichloro-N-[(4-fluorophenyl)methyl]anilino]-2,4-dioxobutanoic acid
CID 91467441
4-[3,4-dichloro-N-[3-(4-fluorophenyl)propyl]anilino]-2,4-dioxobutanoic acid
CID 142214461
4-[N-(2-naphthylmethyl)anilino]-2,4-dioxo-butanoic acid
CID 504899
4-[3,4-dichloro-N-(2-naphthylmethyl)anilino]-2,4-dioxo-butanoic acid
CID 504901
N-(6-Bromo-naphthalen-2-ylmethyl)-N-(3,4-dichloro-phenyl)-2-oxo-succinamic acid
CID 504909
N-(2-Chloro-phenyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504913

Frequently Asked Questions

What is the IUPAC name of 4-[3,4-dichloro-N-[(6-fluoronaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[3,4-dichloro-N-[(6-fluoronaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid (CID 142214479) is 4-[3,4-dichloro-N-[(6-fluoronaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[3,4-dichloro-N-[(6-fluoronaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[3,4-dichloro-N-[(6-fluoronaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(Cc1ccc2cc(F)ccc2c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[3,4-dichloro-N-[(6-fluoronaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid?
The InChIKey is CHUVWUGMAHAQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2FNO4/c22-17-6-5-16(9-18(17)23)25(20(27)10-19(26)21(28)29)11-12-1-2-14-8-15(24)4-3-13(14)7-12/h1-9H,10-11H2,(H,28,29).
What are the key properties of 4-[3,4-dichloro-N-[(6-fluoronaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid?
4-[3,4-dichloro-N-[(6-fluoronaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid has a molecular weight of 434.25 g/mol, XLogP of 4.86, 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-[(6-fluoronaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 142214479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).