[2-(4-bromoanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate

C18H18BrNO5 — CID 2358586

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
SMILESCOc1ccc(OCCC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H18BrNO5/c1-23-15-6-8-16(9-7-15)24-11-10-18(22)25-12-17(21)20-14-4-2-13(19)3-5-14/h2-9H,10-12H2,1H3,(H,20,21)
InChIKeyGBYBBWHMOWIYFU-UHFFFAOYSA-N
MW408.25 g/mol
LogP3.41
Rot. Bonds8

About [2-(4-bromoanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate

[2-(4-bromoanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate (PubChem CID 2358586) has the molecular formula C18H18BrNO5 and a molecular weight of 408.25 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
PubChem CID2358586
Molecular FormulaC18H18BrNO5
Molecular Weight408.25 g/mol
Exact Mass407.04
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
SMILESCOc1ccc(OCCC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H18BrNO5/c1-23-15-6-8-16(9-7-15)24-11-10-18(22)25-12-17(21)20-14-4-2-13(19)3-5-14/h2-9H,10-12H2,1H3,(H,20,21)
InChIKeyGBYBBWHMOWIYFU-UHFFFAOYSA-N
XLogP3.41
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 9139564
[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 9329071
dimethyl 5-[[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 55316570
[2-(4-iodoanilino)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 16535303
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 29378856
N-(4-bromophenyl)-2-[2-(4-methoxyphenoxy)ethylamino]acetamide
CID 109005246
[2-(4-methoxyanilino)-2-oxoethyl] propanoate
CID 7851370
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 29143794
[2-(4-acetylanilino)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 16535326
(4-bromophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 1297481
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 51415222
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 2357826

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate (CID 2358586) is [2-(4-bromoanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate is COc1ccc(OCCC(=O)OCC(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate?
The InChIKey is GBYBBWHMOWIYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO5/c1-23-15-6-8-16(9-7-15)24-11-10-18(22)25-12-17(21)20-14-4-2-13(19)3-5-14/h2-9H,10-12H2,1H3,(H,20,21).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate?
[2-(4-bromoanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate has a molecular weight of 408.25 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate is sourced from PubChem (CID 2358586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).