[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate

C19H20BrNO5 — CID 46626323

IUPAC[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
SMILESCCOc1ccc(NC(=O)C(C)OC(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C19H20BrNO5/c1-4-25-15-8-6-14(7-9-15)21-18(22)12(2)26-19(23)13-5-10-17(24-3)16(20)11-13/h5-12H,4H2,1-3H3,(H,21,22)
InChIKeyFLEQNVMHALJZCD-UHFFFAOYSA-N
MW422.28 g/mol
LogP4.04
Rot. Bonds7

About [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate

[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate (PubChem CID 46626323) has the molecular formula C19H20BrNO5 and a molecular weight of 422.28 g/mol. Its IUPAC name is [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate.

Molecular Properties

Compound Name[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
PubChem CID46626323
Molecular FormulaC19H20BrNO5
Molecular Weight422.28 g/mol
Exact Mass421.05
IUPAC Name[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
SMILESCCOc1ccc(NC(=O)C(C)OC(=O)c2ccc(OC)c(Br)c2)cc1
InChIInChI=1S/C19H20BrNO5/c1-4-25-15-8-6-14(7-9-15)21-18(22)12(2)26-19(23)13-5-10-17(24-3)16(20)11-13/h5-12H,4H2,1-3H3,(H,21,22)
InChIKeyFLEQNVMHALJZCD-UHFFFAOYSA-N
XLogP4.04
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate with MolForge

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903241
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2500963
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416046
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 46629707
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 7709476
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416196
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methoxy-5-methylbenzoate
CID 9000063
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2099281
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751736
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751738
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736375
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7811489

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate?
The IUPAC name of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate (CID 46626323) is [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate.
What is the SMILES notation for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate?
The canonical SMILES for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate is CCOc1ccc(NC(=O)C(C)OC(=O)c2ccc(OC)c(Br)c2)cc1.
What is the InChIKey of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate?
The InChIKey is FLEQNVMHALJZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO5/c1-4-25-15-8-6-14(7-9-15)21-18(22)12(2)26-19(23)13-5-10-17(24-3)16(20)11-13/h5-12H,4H2,1-3H3,(H,21,22).
What are the key properties of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate?
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate has a molecular weight of 422.28 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate is sourced from PubChem (CID 46626323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).