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

C18H18BrNO4 — CID 46629707

IUPAC[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
SMILESCCOc1ccc(NC(=O)C(C)OC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H18BrNO4/c1-3-23-16-9-7-15(8-10-16)20-17(21)12(2)24-18(22)13-5-4-6-14(19)11-13/h4-12H,3H2,1-2H3,(H,20,21)
InChIKeyYJUINUHLTCDYJX-UHFFFAOYSA-N
MW392.25 g/mol
LogP4.03
Rot. Bonds6

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

[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate (PubChem CID 46629707) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate.

Molecular Properties

Compound Name[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
PubChem CID46629707
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
SMILESCCOc1ccc(NC(=O)C(C)OC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C18H18BrNO4/c1-3-23-16-9-7-15(8-10-16)20-17(21)12(2)24-18(22)13-5-4-6-14(19)11-13/h4-12H,3H2,1-2H3,(H,20,21)
InChIKeyYJUINUHLTCDYJX-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7709562
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959903
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 6915084
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-(methylsulfinylmethyl)benzoate
CID 55497122
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromo-4-methoxybenzoate
CID 46626323
methyl 3-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8639971
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 7709476
[(2S)-1-(2,6-diethylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7709084
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 43014117
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751738
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736375

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate?
The IUPAC name of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate (CID 46629707) is [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate.
What is the SMILES notation for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate?
The canonical SMILES for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate is CCOc1ccc(NC(=O)C(C)OC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate?
The InChIKey is YJUINUHLTCDYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-3-23-16-9-7-15(8-10-16)20-17(21)12(2)24-18(22)13-5-4-6-14(19)11-13/h4-12H,3H2,1-2H3,(H,20,21).
What are the key properties of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate?
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate has a molecular weight of 392.25 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate is sourced from PubChem (CID 46629707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).