[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate

C18H20BrNO5 — CID 2999450

IUPAC[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CC(C)OC(C)C2)oc2ccc(Br)cc12
InChIInChI=1S/C18H20BrNO5/c1-10-7-20(8-11(2)24-10)16(21)9-23-18(22)17-12(3)14-6-13(19)4-5-15(14)25-17/h4-6,10-11H,7-9H2,1-3H3
InChIKeyQZJRBHNRFMZSMG-UHFFFAOYSA-N
MW410.26 g/mol
LogP3.30
Rot. Bonds3

About [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate

[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 2999450) has the molecular formula C18H20BrNO5 and a molecular weight of 410.26 g/mol. Its IUPAC name is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
PubChem CID2999450
Molecular FormulaC18H20BrNO5
Molecular Weight410.26 g/mol
Exact Mass409.05
IUPAC Name[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CC(C)OC(C)C2)oc2ccc(Br)cc12
InChIInChI=1S/C18H20BrNO5/c1-10-7-20(8-11(2)24-10)16(21)9-23-18(22)17-12(3)14-6-13(19)4-5-15(14)25-17/h4-6,10-11H,7-9H2,1-3H3
InChIKeyQZJRBHNRFMZSMG-UHFFFAOYSA-N
XLogP3.30
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate (CID 2999450) is [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)N2CC(C)OC(C)C2)oc2ccc(Br)cc12.
What is the InChIKey of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is QZJRBHNRFMZSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO5/c1-10-7-20(8-11(2)24-10)16(21)9-23-18(22)17-12(3)14-6-13(19)4-5-15(14)25-17/h4-6,10-11H,7-9H2,1-3H3.
What are the key properties of [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate?
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 410.26 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 2999450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).