4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid

C21H15Cl2NO4 — CID 504910

IUPAC4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H15Cl2NO4/c22-16-8-17(23)10-18(9-16)24(20(26)11-19(25)21(27)28)12-13-5-6-14-3-1-2-4-15(14)7-13/h1-10H,11-12H2,(H,27,28)
InChIKeyUHQNKWOWIBDMIV-UHFFFAOYSA-N
MW416.26 g/mol
LogP4.72
Rot. Bonds6

About 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid

4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid (PubChem CID 504910) has the molecular formula C21H15Cl2NO4 and a molecular weight of 416.26 g/mol. Its IUPAC name is 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
PubChem CID504910
Molecular FormulaC21H15Cl2NO4
Molecular Weight416.26 g/mol
Exact Mass415.04
IUPAC Name4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H15Cl2NO4/c22-16-8-17(23)10-18(9-16)24(20(26)11-19(25)21(27)28)12-13-5-6-14-3-1-2-4-15(14)7-13/h1-10H,11-12H2,(H,27,28)
InChIKeyUHQNKWOWIBDMIV-UHFFFAOYSA-N
XLogP4.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 54.72
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

N-Naphthalen-2-ylmethyl-2-oxo-N-(2-trifluoromethyl-phenyl)-succinamic acid
CID 504908
3-Fluoro-N-naphthalen-2-ylmethyl-2-oxo-N-phenyl-succinamic acid
CID 504947
N-Naphthalen-2-ylmethyl-2-oxo-N-(3-trifluoromethyl-phenyl)-succinamic acid
CID 504900
N-(3,5-Bis-trifluoromethyl-phenyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504941
N-(4-Benzyl-phenyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504907
N-(2,4-Dichloro-benzyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504925
N-Naphthalen-1-ylmethyl-2-oxo-N-phenyl-succinamic acid
CID 504940
tert-butyl 4-[2-chloro-N-(2-naphthylmethyl)anilino]-2,4-dioxo-butanoate
CID 505567
4-[3,4-dichloro-N-[(6-fluoronaphthalen-2-yl)methyl]anilino]-2,4-dioxobutanoic acid
CID 142214479
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

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid (CID 504910) is 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The InChIKey is UHQNKWOWIBDMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2NO4/c22-16-8-17(23)10-18(9-16)24(20(26)11-19(25)21(27)28)12-13-5-6-14-3-1-2-4-15(14)7-13/h1-10H,11-12H2,(H,27,28).
What are the key properties of 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid has a molecular weight of 416.26 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).