[2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] 4-chlorobenzoate

C17H15BrClNO3 — CID 9067591

IUPAC[2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] 4-chlorobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc(Cl)cc2)c(C)cc1Br
InChIInChI=1S/C17H15BrClNO3/c1-10-8-15(11(2)7-14(10)18)20-16(21)9-23-17(22)12-3-5-13(19)6-4-12/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyGGLMKSSJJLQBFD-UHFFFAOYSA-N
MW396.67 g/mol
LogP4.51
Rot. Bonds4

About [2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] 4-chlorobenzoate

[2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] 4-chlorobenzoate (PubChem CID 9067591) has the molecular formula C17H15BrClNO3 and a molecular weight of 396.67 g/mol. Its IUPAC name is [2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] 4-chlorobenzoate
PubChem CID9067591
Molecular FormulaC17H15BrClNO3
Molecular Weight396.67 g/mol
Exact Mass394.99
IUPAC Name[2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] 4-chlorobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccc(Cl)cc2)c(C)cc1Br
InChIInChI=1S/C17H15BrClNO3/c1-10-8-15(11(2)7-14(10)18)20-16(21)9-23-17(22)12-3-5-13(19)6-4-12/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyGGLMKSSJJLQBFD-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-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate
CID 956324
[2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 9067571
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193277
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507889
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588252
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2669391
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate
CID 2625811
[2-(4-bromo-5-chloro-2-methylanilino)-2-oxoethyl] 2-methylbenzoate
CID 9067586
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 2624004
methyl 2-[[2-(4-chlorobenzoyl)oxyacetyl]amino]benzoate
CID 2629462
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654281

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] 4-chlorobenzoate?
The IUPAC name of [2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] 4-chlorobenzoate (CID 9067591) is [2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] 4-chlorobenzoate.
What is the SMILES notation for [2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] 4-chlorobenzoate?
The canonical SMILES for [2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] 4-chlorobenzoate is Cc1cc(NC(=O)COC(=O)c2ccc(Cl)cc2)c(C)cc1Br.
What is the InChIKey of [2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] 4-chlorobenzoate?
The InChIKey is GGLMKSSJJLQBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO3/c1-10-8-15(11(2)7-14(10)18)20-16(21)9-23-17(22)12-3-5-13(19)6-4-12/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of [2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] 4-chlorobenzoate?
[2-(4-bromo-2,5-dimethylanilino)-2-oxoethyl] 4-chlorobenzoate 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-2,5-dimethylanilino)-2-oxoethyl] 4-chlorobenzoate is sourced from PubChem (CID 9067591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).