[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate

C20H15BrN2O5 — CID 2109673

IUPAC[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)oc2ccc(Br)cc12
InChIInChI=1S/C20H15BrN2O5/c1-11-13-8-12(21)6-7-16(13)28-19(11)20(26)27-10-18(25)23-9-17(24)22-14-4-2-3-5-15(14)23/h2-8H,9-10H2,1H3,(H,22,24)
InChIKeyHTJXBAMYBBBNKP-UHFFFAOYSA-N
MW443.25 g/mol
LogP3.65
Rot. Bonds3

About [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 2109673) has the molecular formula C20H15BrN2O5 and a molecular weight of 443.25 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
PubChem CID2109673
Molecular FormulaC20H15BrN2O5
Molecular Weight443.25 g/mol
Exact Mass442.02
IUPAC Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)oc2ccc(Br)cc12
InChIInChI=1S/C20H15BrN2O5/c1-11-13-8-12(21)6-7-16(13)28-19(11)20(26)27-10-18(25)23-9-17(24)22-14-4-2-3-5-15(14)23/h2-8H,9-10H2,1H3,(H,22,24)
InChIKeyHTJXBAMYBBBNKP-UHFFFAOYSA-N
XLogP3.65
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.25
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 2109673) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)N2CC(=O)Nc3ccccc32)oc2ccc(Br)cc12.
What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is HTJXBAMYBBBNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O5/c1-11-13-8-12(21)6-7-16(13)28-19(11)20(26)27-10-18(25)23-9-17(24)22-14-4-2-3-5-15(14)23/h2-8H,9-10H2,1H3,(H,22,24).
What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 443.25 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2109673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).