tert-butyl 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate

C25H23Cl2NO4 — CID 505576

IUPACtert-butyl 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H23Cl2NO4/c1-25(2,3)32-24(31)22(29)14-23(30)28(21-12-19(26)11-20(27)13-21)15-16-8-9-17-6-4-5-7-18(17)10-16/h4-13H,14-15H2,1-3H3
InChIKeyYRLSHJSQBIEGRS-UHFFFAOYSA-N
MW472.37 g/mol
LogP5.98
Rot. Bonds6

About tert-butyl 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate

tert-butyl 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate (PubChem CID 505576) has the molecular formula C25H23Cl2NO4 and a molecular weight of 472.37 g/mol. Its IUPAC name is tert-butyl 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
PubChem CID505576
Molecular FormulaC25H23Cl2NO4
Molecular Weight472.37 g/mol
Exact Mass471.10
IUPAC Nametert-butyl 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H23Cl2NO4/c1-25(2,3)32-24(31)22(29)14-23(30)28(21-12-19(26)11-20(27)13-21)15-16-8-9-17-6-4-5-7-18(17)10-16/h4-13H,14-15H2,1-3H3
InChIKeyYRLSHJSQBIEGRS-UHFFFAOYSA-N
XLogP5.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.37
LogP ≤ 55.98
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

N-(3,5-Dichloro-phenyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504910
Butanoic acid, 4-[(2-naphthalenylmethyl)[3-(trifluoromethyl)phenyl]amino]-2,4-dioxo-, 1,1-dimethylethyl ester
CID 505562
tert-butyl 4-[2-chloro-N-(2-naphthylmethyl)anilino]-2,4-dioxo-butanoate
CID 505567
tert-Butyl 3-fluoro-4-[(2-naphthylmethyl)(phenyl)amino]-2,4-dioxobutanoate
CID 505601
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
N-(7-Cyano-naphthalen-2-ylmethyl)-N-(3,4-dichloro-phenyl)-2-oxo-succinamic acid
CID 504914
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
tert-butyl 4-[N-(2-naphthylmethyl)-3-phenyl-anilino]-2,4-dioxo-butanoate
CID 505558
tert-butyl 4-[N-[(1-bromo-2-naphthyl)methyl]-3,4-dichloro-anilino]-2,4-dioxo-butanoate
CID 505561

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate (CID 505576) is tert-butyl 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate is CC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The InChIKey is YRLSHJSQBIEGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2NO4/c1-25(2,3)32-24(31)22(29)14-23(30)28(21-12-19(26)11-20(27)13-21)15-16-8-9-17-6-4-5-7-18(17)10-16/h4-13H,14-15H2,1-3H3.
What are the key properties of tert-butyl 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
tert-butyl 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate has a molecular weight of 472.37 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3,5-dichloro-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).