[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate

C18H17Br2NO5 — CID 27988295

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(C)cc2Br)cc(OC)c1Br
InChIInChI=1S/C18H17Br2NO5/c1-10-4-5-13(12(19)6-10)21-16(22)9-26-18(23)11-7-14(24-2)17(20)15(8-11)25-3/h4-8H,9H2,1-3H3,(H,21,22)
InChIKeyIQGQXSDXWYXINC-UHFFFAOYSA-N
MW487.14 g/mol
LogP4.33
Rot. Bonds6

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate (PubChem CID 27988295) has the molecular formula C18H17Br2NO5 and a molecular weight of 487.14 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
PubChem CID27988295
Molecular FormulaC18H17Br2NO5
Molecular Weight487.14 g/mol
Exact Mass484.95
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(C)cc2Br)cc(OC)c1Br
InChIInChI=1S/C18H17Br2NO5/c1-10-4-5-13(12(19)6-10)21-16(22)9-26-18(23)11-7-14(24-2)17(20)15(8-11)25-3/h4-8H,9H2,1-3H3,(H,21,22)
InChIKeyIQGQXSDXWYXINC-UHFFFAOYSA-N
XLogP4.33
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.14
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-chloro-4-ethoxy-5-methoxybenzoate
CID 41145743
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988260
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35774326
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2350848
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46609022
methyl 3-[[2-(4-bromo-3,5-dimethoxybenzoyl)oxyacetyl]amino]thiophene-2-carboxylate
CID 36715295
ethyl 4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]benzoate
CID 34569554
N-(2-bromo-4-methylphenyl)-2-(3,5-dimethoxyphenoxy)acetamide
CID 7713871
[2-oxo-2-(2-phenoxyanilino)ethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988252
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(3-methylbutoxy)benzoate
CID 2443222
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988220

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate (CID 27988295) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate is COc1cc(C(=O)OCC(=O)Nc2ccc(C)cc2Br)cc(OC)c1Br.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
The InChIKey is IQGQXSDXWYXINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br2NO5/c1-10-4-5-13(12(19)6-10)21-16(22)9-26-18(23)11-7-14(24-2)17(20)15(8-11)25-3/h4-8H,9H2,1-3H3,(H,21,22).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate has a molecular weight of 487.14 g/mol, XLogP of 4.33, 6 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] 4-bromo-3,5-dimethoxybenzoate is sourced from PubChem (CID 27988295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).