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

C25H25NO4 — CID 505553

IUPACtert-butyl 4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C25H25NO4/c1-25(2,3)30-24(29)22(27)16-23(28)26(21-11-5-4-6-12-21)17-18-13-14-19-9-7-8-10-20(19)15-18/h4-15H,16-17H2,1-3H3
InChIKeyVWJWICQXVYMRGL-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.67
Rot. Bonds6

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

tert-butyl 4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate (PubChem CID 505553) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is tert-butyl 4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
PubChem CID505553
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Nametert-butyl 4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C25H25NO4/c1-25(2,3)30-24(29)22(27)16-23(28)26(21-11-5-4-6-12-21)17-18-13-14-19-9-7-8-10-20(19)15-18/h4-15H,16-17H2,1-3H3
InChIKeyVWJWICQXVYMRGL-UHFFFAOYSA-N
XLogP4.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.67
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-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
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
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
Tert-butyl 4-[(3-fluorophenyl)methyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoate
CID 505555
Tert-butyl 4-[3-(2,4-difluorophenyl)propyl-(2-naphthylmethyl)amino]-2,4-dioxo-butanoate
CID 505584
tert-butyl 4-[N-(2-naphthylmethyl)-3,5-bis(trifluoromethyl)anilino]-2,4-dioxo-butanoate
CID 505590
tert-butyl 4-[[(E)-3-(2,4-difluorophenyl)allyl]-(2-naphthylmethyl)amino]-2,4-dioxo-butanoate
CID 6478559
N-(4-Benzyl-phenyl)-N-naphthalen-2-ylmethyl-2-oxo-succinamic acid
CID 504907
2,4-dioxo-4-[3-phenyl-N-(3-phenylpropyl)anilino]butanoic acid
CID 504927

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate (CID 505553) is tert-butyl 4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate is CC(C)(C)OC(=O)C(=O)CC(=O)N(Cc1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of tert-butyl 4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The InChIKey is VWJWICQXVYMRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-25(2,3)30-24(29)22(27)16-23(28)26(21-11-5-4-6-12-21)17-18-13-14-19-9-7-8-10-20(19)15-18/h4-15H,16-17H2,1-3H3.
What are the key properties of tert-butyl 4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
tert-butyl 4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate has a molecular weight of 403.48 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).