(2-anilino-2-oxoethyl) 3-bromo-5-ethoxy-4-methoxybenzoate

C18H18BrNO5 — CID 7557961

IUPAC(2-anilino-2-oxoethyl) 3-bromo-5-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)Nc2ccccc2)cc(Br)c1OC
InChIInChI=1S/C18H18BrNO5/c1-3-24-15-10-12(9-14(19)17(15)23-2)18(22)25-11-16(21)20-13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3,(H,20,21)
InChIKeyAHAOSWBDRJINOE-UHFFFAOYSA-N
MW408.25 g/mol
LogP3.65
Rot. Bonds7

About (2-anilino-2-oxoethyl) 3-bromo-5-ethoxy-4-methoxybenzoate

(2-anilino-2-oxoethyl) 3-bromo-5-ethoxy-4-methoxybenzoate (PubChem CID 7557961) has the molecular formula C18H18BrNO5 and a molecular weight of 408.25 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 3-bromo-5-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 3-bromo-5-ethoxy-4-methoxybenzoate
PubChem CID7557961
Molecular FormulaC18H18BrNO5
Molecular Weight408.25 g/mol
Exact Mass407.04
IUPAC Name(2-anilino-2-oxoethyl) 3-bromo-5-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)Nc2ccccc2)cc(Br)c1OC
InChIInChI=1S/C18H18BrNO5/c1-3-24-15-10-12(9-14(19)17(15)23-2)18(22)25-11-16(21)20-13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3,(H,20,21)
InChIKeyAHAOSWBDRJINOE-UHFFFAOYSA-N
XLogP3.65
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 18273018
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 30031761
[2-(cyclopropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7837372
[2-(2-methylpropylamino)-2-oxoethyl] 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7557938
2-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]oxy-N-phenylacetamide
CID 124551713
[2-(2-ethoxyanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35774318
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 35863446
(2-oxo-2-thiophen-2-ylethyl) 3-bromo-5-ethoxy-4-methoxybenzoate
CID 7837377
[2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634729
[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-ethoxy-4-methoxybenzoate
CID 7903326
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 31188010
[2-(carbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634732

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 3-bromo-5-ethoxy-4-methoxybenzoate?
The IUPAC name of (2-anilino-2-oxoethyl) 3-bromo-5-ethoxy-4-methoxybenzoate (CID 7557961) is (2-anilino-2-oxoethyl) 3-bromo-5-ethoxy-4-methoxybenzoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 3-bromo-5-ethoxy-4-methoxybenzoate?
The canonical SMILES for (2-anilino-2-oxoethyl) 3-bromo-5-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)OCC(=O)Nc2ccccc2)cc(Br)c1OC.
What is the InChIKey of (2-anilino-2-oxoethyl) 3-bromo-5-ethoxy-4-methoxybenzoate?
The InChIKey is AHAOSWBDRJINOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO5/c1-3-24-15-10-12(9-14(19)17(15)23-2)18(22)25-11-16(21)20-13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3,(H,20,21).
What are the key properties of (2-anilino-2-oxoethyl) 3-bromo-5-ethoxy-4-methoxybenzoate?
(2-anilino-2-oxoethyl) 3-bromo-5-ethoxy-4-methoxybenzoate has a molecular weight of 408.25 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 3-bromo-5-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 7557961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).