[2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

C15H14BrNO4 — CID 2642248

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccccc2Br)c(C)o1
InChIInChI=1S/C15H14BrNO4/c1-9-7-11(10(2)21-9)15(19)20-8-14(18)17-13-6-4-3-5-12(13)16/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyJGZGGTAMGVWARC-UHFFFAOYSA-N
MW352.18 g/mol
LogP3.45
Rot. Bonds4

About [2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate

[2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 2642248) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
PubChem CID2642248
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)Nc2ccccc2Br)c(C)o1
InChIInChI=1S/C15H14BrNO4/c1-9-7-11(10(2)21-9)15(19)20-8-14(18)17-13-6-4-3-5-12(13)16/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyJGZGGTAMGVWARC-UHFFFAOYSA-N
XLogP3.45
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2391915
[2-(3,5-Dimethylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2434456
[2-(3-Nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2646419
[2-[4-(Butanoylamino)phenyl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7433785
2-[(4-Fluorophenyl)amino]-2-oxoethyl 2-methylfuran-3-carboxylate
CID 573250
[2-(4-Fluoroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2366984
[2-(2-Chloroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2367920
[2-(2,4-Difluoroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2435699
[2-(2-Fluoroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2642228
[2-(4-Methylanilino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate
CID 4882169
[2-(2-Ethoxyanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2435693
[2-(2-Methylanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584862

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate (CID 2642248) is [2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)OCC(=O)Nc2ccccc2Br)c(C)o1.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is JGZGGTAMGVWARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c1-9-7-11(10(2)21-9)15(19)20-8-14(18)17-13-6-4-3-5-12(13)16/h3-7H,8H2,1-2H3,(H,17,18).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate?
[2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 352.18 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 2642248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).