4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid

C21H16ClNO4 — CID 504913

IUPAC4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1ccccc1Cl
InChIInChI=1S/C21H16ClNO4/c22-17-7-3-4-8-18(17)23(20(25)12-19(24)21(26)27)13-14-9-10-15-5-1-2-6-16(15)11-14/h1-11H,12-13H2,(H,26,27)
InChIKeyXMSHMNUJRPEBIT-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.07
Rot. Bonds6

About 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid

4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid (PubChem CID 504913) has the molecular formula C21H16ClNO4 and a molecular weight of 381.82 g/mol. Its IUPAC name is 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
PubChem CID504913
Molecular FormulaC21H16ClNO4
Molecular Weight381.82 g/mol
Exact Mass381.08
IUPAC Name4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid
SMILESO=C(O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1ccccc1Cl
InChIInChI=1S/C21H16ClNO4/c22-17-7-3-4-8-18(17)23(20(25)12-19(24)21(26)27)13-14-9-10-15-5-1-2-6-16(15)11-14/h1-11H,12-13H2,(H,26,27)
InChIKeyXMSHMNUJRPEBIT-UHFFFAOYSA-N
XLogP4.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.07
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
tert-Butyl 3-fluoro-4-[(2-naphthylmethyl)(phenyl)amino]-2,4-dioxobutanoate
CID 505601
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-(3,5-Dichloro-phenyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504910
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid (CID 504913) is 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid is O=C(O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1ccccc1Cl.
What is the InChIKey of 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
The InChIKey is XMSHMNUJRPEBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO4/c22-17-7-3-4-8-18(17)23(20(25)12-19(24)21(26)27)13-14-9-10-15-5-1-2-6-16(15)11-14/h1-11H,12-13H2,(H,26,27).
What are the key properties of 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid?
4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid has a molecular weight of 381.82 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoic acid is sourced from PubChem (CID 504913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).