[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromofuran-2-carboxylate

C16H16BrNO4 — CID 2589494

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromofuran-2-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccc(Br)o2)c(C)c1
InChIInChI=1S/C16H16BrNO4/c1-9-6-10(2)15(11(3)7-9)18-14(19)8-21-16(20)12-4-5-13(17)22-12/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyQXHNMYGBTJLTON-UHFFFAOYSA-N
MW366.21 g/mol
LogP3.76
Rot. Bonds4

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromofuran-2-carboxylate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromofuran-2-carboxylate (PubChem CID 2589494) has the molecular formula C16H16BrNO4 and a molecular weight of 366.21 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromofuran-2-carboxylate
PubChem CID2589494
Molecular FormulaC16H16BrNO4
Molecular Weight366.21 g/mol
Exact Mass365.03
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromofuran-2-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccc(Br)o2)c(C)c1
InChIInChI=1S/C16H16BrNO4/c1-9-6-10(2)15(11(3)7-9)18-14(19)8-21-16(20)12-4-5-13(17)22-12/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyQXHNMYGBTJLTON-UHFFFAOYSA-N
XLogP3.76
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2573841
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7468795
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2573753
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 8014038
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2429730
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2530916
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3958589
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 1250236
N-(2-amino-4,6-dimethylphenyl)-5-bromofuran-2-carboxamide
CID 91687418
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-butylbenzoate
CID 43018163
[2-(2-methoxyanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2589480
[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 50929506

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromofuran-2-carboxylate (CID 2589494) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromofuran-2-carboxylate is Cc1cc(C)c(NC(=O)COC(=O)c2ccc(Br)o2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromofuran-2-carboxylate?
The InChIKey is QXHNMYGBTJLTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4/c1-9-6-10(2)15(11(3)7-9)18-14(19)8-21-16(20)12-4-5-13(17)22-12/h4-7H,8H2,1-3H3,(H,18,19).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromofuran-2-carboxylate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromofuran-2-carboxylate has a molecular weight of 366.21 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 2589494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).