ethyl 4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]benzoate

C18H18BrNO4 — CID 34569554

IUPACethyl 4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)Nc2ccc(C)cc2Br)cc1
InChIInChI=1S/C18H18BrNO4/c1-3-23-18(22)13-5-7-14(8-6-13)24-11-17(21)20-16-9-4-12(2)10-15(16)19/h4-10H,3,11H2,1-2H3,(H,20,21)
InChIKeyVYAHSQLWHAASBF-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.95
Rot. Bonds6

About ethyl 4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]benzoate

ethyl 4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]benzoate (PubChem CID 34569554) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is ethyl 4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]benzoate
PubChem CID34569554
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Nameethyl 4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)Nc2ccc(C)cc2Br)cc1
InChIInChI=1S/C18H18BrNO4/c1-3-23-18(22)13-5-7-14(8-6-13)24-11-17(21)20-16-9-4-12(2)10-15(16)19/h4-10H,3,11H2,1-2H3,(H,20,21)
InChIKeyVYAHSQLWHAASBF-UHFFFAOYSA-N
XLogP3.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]benzoate
CID 34568390
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] 4-(3-methylbutoxy)benzoate
CID 2443222
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2350848
ethyl 4-[2-[2-[2-(4-methylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932618
N-(2-bromo-4-methylphenyl)-2-(3,5-dimethoxyphenoxy)acetamide
CID 7713871
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46609022
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988295
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-propoxybenzoate
CID 7211570
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-butoxybenzoate
CID 8863143
ethyl 4-[2-[2-[2-(2,5-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932671
diethyl 5-[2-(2,5-dimethylanilino)-2-oxoethoxy]benzene-1,3-dicarboxylate
CID 7917451

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]benzoate?
The IUPAC name of ethyl 4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]benzoate (CID 34569554) is ethyl 4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]benzoate is CCOC(=O)c1ccc(OCC(=O)Nc2ccc(C)cc2Br)cc1.
What is the InChIKey of ethyl 4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]benzoate?
The InChIKey is VYAHSQLWHAASBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-3-23-18(22)13-5-7-14(8-6-13)24-11-17(21)20-16-9-4-12(2)10-15(16)19/h4-10H,3,11H2,1-2H3,(H,20,21).
What are the key properties of ethyl 4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]benzoate?
ethyl 4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]benzoate has a molecular weight of 392.25 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 34569554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).