[2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate

C20H20BrFN2O4 — CID 17258770

IUPAC[2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate
SMILESCCc1cc(Br)ccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H20BrFN2O4/c1-2-13-11-14(21)3-8-17(13)24-19(26)12-28-20(27)10-9-18(25)23-16-6-4-15(22)5-7-16/h3-8,11H,2,9-10,12H2,1H3,(H,23,25)(H,24,26)
InChIKeyMSXPKJSDTNYIJP-UHFFFAOYSA-N
MW451.29 g/mol
LogP4.05
Rot. Bonds8

About [2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate

[2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate (PubChem CID 17258770) has the molecular formula C20H20BrFN2O4 and a molecular weight of 451.29 g/mol. Its IUPAC name is [2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate
PubChem CID17258770
Molecular FormulaC20H20BrFN2O4
Molecular Weight451.29 g/mol
Exact Mass450.06
IUPAC Name[2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate
SMILESCCc1cc(Br)ccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H20BrFN2O4/c1-2-13-11-14(21)3-8-17(13)24-19(26)12-28-20(27)10-9-18(25)23-16-6-4-15(22)5-7-16/h3-8,11H,2,9-10,12H2,1H3,(H,23,25)(H,24,26)
InChIKeyMSXPKJSDTNYIJP-UHFFFAOYSA-N
XLogP4.05
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.29
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate with MolForge

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 5-(2-ethylanilino)-5-oxopentanoate
CID 17259335
[2-(2-methylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate
CID 9067527
[2-(4-acetylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate
CID 9067520
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
CID 17261812
ethyl 4-(4-bromo-2-fluoroanilino)-4-oxobutanoate
CID 33142715
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate
CID 17261560
[2-(3-methylanilino)-2-oxoethyl] 4-(2-ethylanilino)-4-oxobutanoate
CID 9067637
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(3-methylanilino)-4-oxobutanoate
CID 17261039
ethyl 4-(5-bromo-2-fluoroanilino)-4-oxobutanoate
CID 63938681
N-(4-bromo-2-ethylphenyl)-2-sulfanylacetamide
CID 81289356
2-(2-aminophenoxy)-N-(4-bromo-2-ethylphenyl)acetamide
CID 81289571
2-amino-N-(4-bromo-2-ethylphenyl)acetamide;hydrochloride
CID 119291314

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate?
The IUPAC name of [2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate (CID 17258770) is [2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate.
What is the SMILES notation for [2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate?
The canonical SMILES for [2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate is CCc1cc(Br)ccc1NC(=O)COC(=O)CCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate?
The InChIKey is MSXPKJSDTNYIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN2O4/c1-2-13-11-14(21)3-8-17(13)24-19(26)12-28-20(27)10-9-18(25)23-16-6-4-15(22)5-7-16/h3-8,11H,2,9-10,12H2,1H3,(H,23,25)(H,24,26).
What are the key properties of [2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate?
[2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate has a molecular weight of 451.29 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-ethylanilino)-2-oxoethyl] 4-(4-fluoroanilino)-4-oxobutanoate is sourced from PubChem (CID 17258770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).