[2-(2,6-diethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate

C23H28BrNO5 — CID 35774320

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Br)cc(C(=O)OCC(=O)Nc2c(CC)cccc2CC)cc1OC
InChIInChI=1S/C23H28BrNO5/c1-5-11-29-22-18(24)12-17(13-19(22)28-4)23(27)30-14-20(26)25-21-15(6-2)9-8-10-16(21)7-3/h8-10,12-13H,5-7,11,14H2,1-4H3,(H,25,26)
InChIKeyRKCRSBCRLATHAT-UHFFFAOYSA-N
MW478.38 g/mol
LogP5.17
Rot. Bonds10

About [2-(2,6-diethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate

[2-(2,6-diethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate (PubChem CID 35774320) has the molecular formula C23H28BrNO5 and a molecular weight of 478.38 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
PubChem CID35774320
Molecular FormulaC23H28BrNO5
Molecular Weight478.38 g/mol
Exact Mass477.12
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Br)cc(C(=O)OCC(=O)Nc2c(CC)cccc2CC)cc1OC
InChIInChI=1S/C23H28BrNO5/c1-5-11-29-22-18(24)12-17(13-19(22)28-4)23(27)30-14-20(26)25-21-15(6-2)9-8-10-16(21)7-3/h8-10,12-13H,5-7,11,14H2,1-4H3,(H,25,26)
InChIKeyRKCRSBCRLATHAT-UHFFFAOYSA-N
XLogP5.17
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.38
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,6-diethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate with MolForge

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Related Compounds

[2-(2-ethoxyanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35774318
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35794749
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35774326
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 2559326
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35862454
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 29183723
[2-(2,6-diethylanilino)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 4139968
3-bromo-N,5-dimethoxy-4-propoxybenzamide
CID 51279320
[2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634729
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 30031761
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 42091719
[2-(2,6-diethylanilino)-2-oxoethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 42964839

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate (CID 35774320) is [2-(2,6-diethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate is CCCOc1c(Br)cc(C(=O)OCC(=O)Nc2c(CC)cccc2CC)cc1OC.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate?
The InChIKey is RKCRSBCRLATHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO5/c1-5-11-29-22-18(24)12-17(13-19(22)28-4)23(27)30-14-20(26)25-21-15(6-2)9-8-10-16(21)7-3/h8-10,12-13H,5-7,11,14H2,1-4H3,(H,25,26).
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate?
[2-(2,6-diethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate has a molecular weight of 478.38 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate is sourced from PubChem (CID 35774320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).