[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate

C16H14BrNO6 — CID 2530916

IUPAC[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(Br)o1
InChIInChI=1S/C16H14BrNO6/c1-2-22-15(20)10-5-3-4-6-11(10)18-14(19)9-23-16(21)12-7-8-13(17)24-12/h3-8H,2,9H2,1H3,(H,18,19)
InChIKeyVBESJPPQWUKDKW-UHFFFAOYSA-N
MW396.19 g/mol
LogP3.01
Rot. Bonds6

About [2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate

[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate (PubChem CID 2530916) has the molecular formula C16H14BrNO6 and a molecular weight of 396.19 g/mol. Its IUPAC name is [2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
PubChem CID2530916
Molecular FormulaC16H14BrNO6
Molecular Weight396.19 g/mol
Exact Mass395.00
IUPAC Name[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCCOC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(Br)o1
InChIInChI=1S/C16H14BrNO6/c1-2-22-15(20)10-5-3-4-6-11(10)18-14(19)9-23-16(21)12-7-8-13(17)24-12/h3-8H,2,9H2,1H3,(H,18,19)
InChIKeyVBESJPPQWUKDKW-UHFFFAOYSA-N
XLogP3.01
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.19
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2589480
[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 9201594
ethyl 2-[[2-(4-methylbenzoyl)oxyacetyl]amino]benzoate
CID 2506632
ethyl 2-(propanoylamino)benzoate
CID 4190428
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2423105
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 3395817
ethyl 2-[[2-(3-methylbut-2-enoyloxy)acetyl]amino]benzoate
CID 8760106
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 2425038
2-[2-(2-ethoxycarbonylanilino)-2-oxoethoxy]acetic acid
CID 60662085
ethyl 2-[[2-[2-(3,4-dimethylphenyl)acetyl]oxyacetyl]amino]benzoate
CID 7904826
ethyl 2-[[2-[(2R)-2-(carbamoylamino)-4-methylpentanoyl]oxyacetyl]amino]benzoate
CID 7990905
ethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]benzoate
CID 2556380

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate (CID 2530916) is [2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate is CCOC(=O)c1ccccc1NC(=O)COC(=O)c1ccc(Br)o1.
What is the InChIKey of [2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The InChIKey is VBESJPPQWUKDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO6/c1-2-22-15(20)10-5-3-4-6-11(10)18-14(19)9-23-16(21)12-7-8-13(17)24-12/h3-8H,2,9H2,1H3,(H,18,19).
What are the key properties of [2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate has a molecular weight of 396.19 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 2530916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).