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

C25H24FNO4 — CID 505601

IUPACtert-butyl 3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)C(F)C(=O)N(Cc1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C25H24FNO4/c1-25(2,3)31-24(30)22(28)21(26)23(29)27(20-11-5-4-6-12-20)16-17-13-14-18-9-7-8-10-19(18)15-17/h4-15,21H,16H2,1-3H3
InChIKeyJXMPBPHISZFGGS-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.62
Rot. Bonds6

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

tert-butyl 3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate (PubChem CID 505601) has the molecular formula C25H24FNO4 and a molecular weight of 421.47 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
PubChem CID505601
Molecular FormulaC25H24FNO4
Molecular Weight421.47 g/mol
Exact Mass421.17
IUPAC Nametert-butyl 3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
SMILESCC(C)(C)OC(=O)C(=O)C(F)C(=O)N(Cc1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C25H24FNO4/c1-25(2,3)31-24(30)22(28)21(26)23(29)27(20-11-5-4-6-12-20)16-17-13-14-18-9-7-8-10-19(18)15-17/h4-15,21H,16H2,1-3H3
InChIKeyJXMPBPHISZFGGS-UHFFFAOYSA-N
XLogP4.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.62
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
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
N-Naphthalen-1-ylmethyl-2-oxo-N-phenyl-succinamic acid
CID 504940
tert-butyl 2,4-dioxo-4-[N-(3-phenylpropyl)anilino]butanoate
CID 505541

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The IUPAC name of tert-butyl 3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate (CID 505601) is tert-butyl 3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate.
What is the SMILES notation for tert-butyl 3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The canonical SMILES for tert-butyl 3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate is CC(C)(C)OC(=O)C(=O)C(F)C(=O)N(Cc1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of tert-butyl 3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
The InChIKey is JXMPBPHISZFGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO4/c1-25(2,3)31-24(30)22(28)21(26)23(29)27(20-11-5-4-6-12-20)16-17-13-14-18-9-7-8-10-19(18)15-17/h4-15,21H,16H2,1-3H3.
What are the key properties of tert-butyl 3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate?
tert-butyl 3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate has a molecular weight of 421.47 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-[N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate is sourced from PubChem (CID 505601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).