[2-(4-bromo-5-chloro-2-methylanilino)-2-oxoethyl] 2-methylbenzoate

C17H15BrClNO3 — CID 9067586

IUPAC[2-(4-bromo-5-chloro-2-methylanilino)-2-oxoethyl] 2-methylbenzoate
SMILESCc1cc(Br)c(Cl)cc1NC(=O)COC(=O)c1ccccc1C
InChIInChI=1S/C17H15BrClNO3/c1-10-5-3-4-6-12(10)17(22)23-9-16(21)20-15-8-14(19)13(18)7-11(15)2/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyUQLXBSFDKLQENB-UHFFFAOYSA-N
MW396.67 g/mol
LogP4.51
Rot. Bonds4

About [2-(4-bromo-5-chloro-2-methylanilino)-2-oxoethyl] 2-methylbenzoate

[2-(4-bromo-5-chloro-2-methylanilino)-2-oxoethyl] 2-methylbenzoate (PubChem CID 9067586) has the molecular formula C17H15BrClNO3 and a molecular weight of 396.67 g/mol. Its IUPAC name is [2-(4-bromo-5-chloro-2-methylanilino)-2-oxoethyl] 2-methylbenzoate.

Molecular Properties

Compound Name[2-(4-bromo-5-chloro-2-methylanilino)-2-oxoethyl] 2-methylbenzoate
PubChem CID9067586
Molecular FormulaC17H15BrClNO3
Molecular Weight396.67 g/mol
Exact Mass394.99
IUPAC Name[2-(4-bromo-5-chloro-2-methylanilino)-2-oxoethyl] 2-methylbenzoate
SMILESCc1cc(Br)c(Cl)cc1NC(=O)COC(=O)c1ccccc1C
InChIInChI=1S/C17H15BrClNO3/c1-10-5-3-4-6-12(10)17(22)23-9-16(21)20-15-8-14(19)13(18)7-11(15)2/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyUQLXBSFDKLQENB-UHFFFAOYSA-N
XLogP4.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.67
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 9067571
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 2624004
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-methylbenzoate
CID 7718015
[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 3443290
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 2-amino-3-methylbenzoate
CID 55481629
[2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520073
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485046
[2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] 4-chlorobenzoate
CID 9067591
[2-(2-chloroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578232
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chlorobenzoate
CID 2624378
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-iodobenzoate
CID 71823697
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methylbenzoate
CID 7718016

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-5-chloro-2-methylanilino)-2-oxoethyl] 2-methylbenzoate?
The IUPAC name of [2-(4-bromo-5-chloro-2-methylanilino)-2-oxoethyl] 2-methylbenzoate (CID 9067586) is [2-(4-bromo-5-chloro-2-methylanilino)-2-oxoethyl] 2-methylbenzoate.
What is the SMILES notation for [2-(4-bromo-5-chloro-2-methylanilino)-2-oxoethyl] 2-methylbenzoate?
The canonical SMILES for [2-(4-bromo-5-chloro-2-methylanilino)-2-oxoethyl] 2-methylbenzoate is Cc1cc(Br)c(Cl)cc1NC(=O)COC(=O)c1ccccc1C.
What is the InChIKey of [2-(4-bromo-5-chloro-2-methylanilino)-2-oxoethyl] 2-methylbenzoate?
The InChIKey is UQLXBSFDKLQENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO3/c1-10-5-3-4-6-12(10)17(22)23-9-16(21)20-15-8-14(19)13(18)7-11(15)2/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of [2-(4-bromo-5-chloro-2-methylanilino)-2-oxoethyl] 2-methylbenzoate?
[2-(4-bromo-5-chloro-2-methylanilino)-2-oxoethyl] 2-methylbenzoate has a molecular weight of 396.67 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-5-chloro-2-methylanilino)-2-oxoethyl] 2-methylbenzoate is sourced from PubChem (CID 9067586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).