[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate

C19H22BrNO4 — CID 2573841

IUPAC[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc(Br)o1
InChIInChI=1S/C19H22BrNO4/c1-11(2)13-6-5-7-14(12(3)4)18(13)21-17(22)10-24-19(23)15-8-9-16(20)25-15/h5-9,11-12H,10H2,1-4H3,(H,21,22)
InChIKeyBJBOOJAPWHWNBP-UHFFFAOYSA-N
MW408.29 g/mol
LogP5.08
Rot. Bonds6

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate (PubChem CID 2573841) has the molecular formula C19H22BrNO4 and a molecular weight of 408.29 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
PubChem CID2573841
Molecular FormulaC19H22BrNO4
Molecular Weight408.29 g/mol
Exact Mass407.07
IUPAC Name[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc(Br)o1
InChIInChI=1S/C19H22BrNO4/c1-11(2)13-6-5-7-14(12(3)4)18(13)21-17(22)10-24-19(23)15-8-9-16(20)25-15/h5-9,11-12H,10H2,1-4H3,(H,21,22)
InChIKeyBJBOOJAPWHWNBP-UHFFFAOYSA-N
XLogP5.08
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.29
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] furan-2-carboxylate
CID 2689588
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193712
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromofuran-2-carboxylate
CID 2589494
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2573846
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 5-bromofuran-2-carboxylate
CID 18081951
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] propanoate
CID 7851212
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 5-bromofuran-2-carboxylate
CID 7716846
[2-(2-methoxyanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2589480
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 7993163
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624847
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2530916
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 27703647

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate (CID 2573841) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate is CC(C)c1cccc(C(C)C)c1NC(=O)COC(=O)c1ccc(Br)o1.
What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The InChIKey is BJBOOJAPWHWNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO4/c1-11(2)13-6-5-7-14(12(3)4)18(13)21-17(22)10-24-19(23)15-8-9-16(20)25-15/h5-9,11-12H,10H2,1-4H3,(H,21,22).
What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate?
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate has a molecular weight of 408.29 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 2573841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).