[2-(4-bromo-3-methylanilino)-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate

C20H20BrFN2O4 — CID 17261560

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate
SMILESCc1cc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(F)cc2)ccc1Br
InChIInChI=1S/C20H20BrFN2O4/c1-13-11-16(9-10-17(13)21)24-19(26)12-28-20(27)4-2-3-18(25)23-15-7-5-14(22)6-8-15/h5-11H,2-4,12H2,1H3,(H,23,25)(H,24,26)
InChIKeyOWOPPHVZWBJKIJ-UHFFFAOYSA-N
MW451.29 g/mol
LogP4.19
Rot. Bonds8

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate (PubChem CID 17261560) has the molecular formula C20H20BrFN2O4 and a molecular weight of 451.29 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate
PubChem CID17261560
Molecular FormulaC20H20BrFN2O4
Molecular Weight451.29 g/mol
Exact Mass450.06
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate
SMILESCc1cc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(F)cc2)ccc1Br
InChIInChI=1S/C20H20BrFN2O4/c1-13-11-16(9-10-17(13)21)24-19(26)12-28-20(27)4-2-3-18(25)23-15-7-5-14(22)6-8-15/h5-11H,2-4,12H2,1H3,(H,23,25)(H,24,26)
InChIKeyOWOPPHVZWBJKIJ-UHFFFAOYSA-N
XLogP4.19
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 ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate
CID 17258289
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 41350542
4-amino-N-(4-bromo-3-methylphenyl)butanamide
CID 22692281
N-(4-bromo-3-methylphenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 9165178
N-(4-bromo-3-methylphenyl)-2-(4-fluorophenyl)acetamide
CID 4798945
[2-(4-fluoroanilino)-2-oxoethyl] 5-(2-ethylanilino)-5-oxopentanoate
CID 17259335
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823510
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 2388095
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 17260200
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934
4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate
CID 5200911
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate
CID 17261210

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate (CID 17261560) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate is Cc1cc(NC(=O)COC(=O)CCCC(=O)Nc2ccc(F)cc2)ccc1Br.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate?
The InChIKey is OWOPPHVZWBJKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN2O4/c1-13-11-16(9-10-17(13)21)24-19(26)12-28-20(27)4-2-3-18(25)23-15-7-5-14(22)6-8-15/h5-11H,2-4,12H2,1H3,(H,23,25)(H,24,26).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate has a molecular weight of 451.29 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate is sourced from PubChem (CID 17261560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).