[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate

C21H22ClFN2O4 — CID 7854403

IUPAC[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(Cl)ccc2F)cc1
InChIInChI=1S/C21H22ClFN2O4/c1-21(2,3)14-6-4-13(5-7-14)20(28)24-11-19(27)29-12-18(26)25-17-10-15(22)8-9-16(17)23/h4-10H,11-12H2,1-3H3,(H,24,28)(H,25,26)
InChIKeyPAZBDWPDFQBPMA-UHFFFAOYSA-N
MW420.87 g/mol
LogP3.69
Rot. Bonds6

About [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate (PubChem CID 7854403) has the molecular formula C21H22ClFN2O4 and a molecular weight of 420.87 g/mol. Its IUPAC name is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
PubChem CID7854403
Molecular FormulaC21H22ClFN2O4
Molecular Weight420.87 g/mol
Exact Mass420.13
IUPAC Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(Cl)ccc2F)cc1
InChIInChI=1S/C21H22ClFN2O4/c1-21(2,3)14-6-4-13(5-7-14)20(28)24-11-19(27)29-12-18(26)25-17-10-15(22)8-9-16(17)23/h4-10H,11-12H2,1-3H3,(H,24,28)(H,25,26)
InChIKeyPAZBDWPDFQBPMA-UHFFFAOYSA-N
XLogP3.69
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.87
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate with MolForge

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Related Compounds

[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 2362655
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 4785068
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 2397372
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788729
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854407
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662788
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 16533895
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7878304
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 7885309
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 8662787
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854411
ethyl 2-[[2-[2-[(4-tert-butylbenzoyl)amino]acetyl]oxyacetyl]amino]benzoate
CID 16533021

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate (CID 7854403) is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate.
What is the SMILES notation for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The canonical SMILES for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate is CC(C)(C)c1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(Cl)ccc2F)cc1.
What is the InChIKey of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The InChIKey is PAZBDWPDFQBPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O4/c1-21(2,3)14-6-4-13(5-7-14)20(28)24-11-19(27)29-12-18(26)25-17-10-15(22)8-9-16(17)23/h4-10H,11-12H2,1-3H3,(H,24,28)(H,25,26).
What are the key properties of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate?
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate has a molecular weight of 420.87 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate is sourced from PubChem (CID 7854403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).