tert-butyl 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate

C25H24ClNO4 — CID 505567

IUPACtert-butyl 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1ccccc1Cl
InChIInChI=1S/C25H24ClNO4/c1-25(2,3)31-24(30)22(28)15-23(29)27(21-11-7-6-10-20(21)26)16-17-12-13-18-8-4-5-9-19(18)14-17/h4-14H,15-16H2,1-3H3
InChIKeyDXALUMWEEQMLGF-UHFFFAOYSA-N
MW437.92 g/mol
LogP5.33
Rot. Bonds6

About tert-butyl 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate

tert-butyl 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate (PubChem CID 505567) has the molecular formula C25H24ClNO4 and a molecular weight of 437.92 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
PubChem CID505567
Molecular FormulaC25H24ClNO4
Molecular Weight437.92 g/mol
Exact Mass437.14
IUPAC Nametert-butyl 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1ccccc1Cl
InChIInChI=1S/C25H24ClNO4/c1-25(2,3)31-24(30)22(28)15-23(29)27(21-11-7-6-10-20(21)26)16-17-12-13-18-8-4-5-9-19(18)14-17/h4-14H,15-16H2,1-3H3
InChIKeyDXALUMWEEQMLGF-UHFFFAOYSA-N
XLogP5.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.92
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
Butanoic acid, 4-[(2-naphthalenylmethyl)[3-(trifluoromethyl)phenyl]amino]-2,4-dioxo-, 1,1-dimethylethyl ester
CID 505562
tert-Butyl 3-fluoro-4-[(2-naphthylmethyl)(phenyl)amino]-2,4-dioxobutanoate
CID 505601
tert-butyl 4-[N-(2-naphthylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxo-butanoate
CID 505590
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
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-(2-Chloro-phenyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504913
tert-Butyl 4-[(2-naphthylmethyl)(phenyl)amino]-2,4-dioxobutanoate
CID 505553
tert-butyl 4-[4-benzyl-N-(2-naphthylmethyl)anilino]-2,4-dioxo-butanoate
CID 505557

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate (CID 505567) is tert-butyl 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate is CC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1ccccc1Cl.
What is the InChIKey of tert-butyl 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The InChIKey is DXALUMWEEQMLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO4/c1-25(2,3)31-24(30)22(28)15-23(29)27(21-11-7-6-10-20(21)26)16-17-12-13-18-8-4-5-9-19(18)14-17/h4-14H,15-16H2,1-3H3.
What are the key properties of tert-butyl 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
tert-butyl 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate has a molecular weight of 437.92 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).