[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate

C17H16BrNO5 — CID 24533769

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c(C)cc(=O)oc2C)c(Br)c1
InChIInChI=1S/C17H16BrNO5/c1-9-4-5-13(12(18)6-9)19-14(20)8-23-17(22)16-10(2)7-15(21)24-11(16)3/h4-7H,8H2,1-3H3,(H,19,20)
InChIKeyXXLUXQSUFOEMEJ-UHFFFAOYSA-N
MW394.22 g/mol
LogP3.12
Rot. Bonds4

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate (PubChem CID 24533769) has the molecular formula C17H16BrNO5 and a molecular weight of 394.22 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
PubChem CID24533769
Molecular FormulaC17H16BrNO5
Molecular Weight394.22 g/mol
Exact Mass393.02
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c(C)cc(=O)oc2C)c(Br)c1
InChIInChI=1S/C17H16BrNO5/c1-9-4-5-13(12(18)6-9)19-14(20)8-23-17(22)16-10(2)7-15(21)24-11(16)3/h4-7H,8H2,1-3H3,(H,19,20)
InChIKeyXXLUXQSUFOEMEJ-UHFFFAOYSA-N
XLogP3.12
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 18123459
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
CID 2424713
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556975
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988295
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2350848
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23857980
[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 42088978
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950953
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 7834241
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46609022
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate (CID 24533769) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate is Cc1ccc(NC(=O)COC(=O)c2c(C)cc(=O)oc2C)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The InChIKey is XXLUXQSUFOEMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO5/c1-9-4-5-13(12(18)6-9)19-14(20)8-23-17(22)16-10(2)7-15(21)24-11(16)3/h4-7H,8H2,1-3H3,(H,19,20).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate has a molecular weight of 394.22 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 2,4-dimethyl-6-oxopyran-3-carboxylate is sourced from PubChem (CID 24533769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).