[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate

C16H11BrCl3NO3 — CID 2397397

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2c(Cl)ccc(Cl)c2Cl)ccc1Br
InChIInChI=1S/C16H11BrCl3NO3/c1-8-6-9(2-3-10(8)17)21-13(22)7-24-16(23)14-11(18)4-5-12(19)15(14)20/h2-6H,7H2,1H3,(H,21,22)
InChIKeyVVNPXDPFGKJBMP-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.51
Rot. Bonds4

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate (PubChem CID 2397397) has the molecular formula C16H11BrCl3NO3 and a molecular weight of 451.53 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
PubChem CID2397397
Molecular FormulaC16H11BrCl3NO3
Molecular Weight451.53 g/mol
Exact Mass448.90
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2c(Cl)ccc(Cl)c2Cl)ccc1Br
InChIInChI=1S/C16H11BrCl3NO3/c1-8-6-9(2-3-10(8)17)21-13(22)7-24-16(23)14-11(18)4-5-12(19)15(14)20/h2-6H,7H2,1H3,(H,21,22)
InChIKeyVVNPXDPFGKJBMP-UHFFFAOYSA-N
XLogP5.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823510
[2-(3-acetylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2339779
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 4234915
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723787
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2430405
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2512939
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7235492
[2-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 18288310
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2448936
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305489
4-O-[2-(4-bromo-3-methylanilino)-2-oxoethyl] 1-O-ethyl but-2-enedioate
CID 5200911
[2-(4-bromo-3-methylanilino)-2-oxoethyl] pyrazine-2-carboxylate
CID 2433474

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate (CID 2397397) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate is Cc1cc(NC(=O)COC(=O)c2c(Cl)ccc(Cl)c2Cl)ccc1Br.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
The InChIKey is VVNPXDPFGKJBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrCl3NO3/c1-8-6-9(2-3-10(8)17)21-13(22)7-24-16(23)14-11(18)4-5-12(19)15(14)20/h2-6H,7H2,1H3,(H,21,22).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate has a molecular weight of 451.53 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate is sourced from PubChem (CID 2397397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).