[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate

C16H18BrNO5 — CID 2424629

IUPAC[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)c2ccc(Br)o2)c1C
InChIInChI=1S/C16H18BrNO5/c1-10-8-12(11(2)18(10)6-7-21-3)13(19)9-22-16(20)14-4-5-15(17)23-14/h4-5,8H,6-7,9H2,1-3H3
InChIKeyXXVVYSHKWQZBNI-UHFFFAOYSA-N
MW384.23 g/mol
LogP3.15
Rot. Bonds7

About [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate

[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate (PubChem CID 2424629) has the molecular formula C16H18BrNO5 and a molecular weight of 384.23 g/mol. Its IUPAC name is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
PubChem CID2424629
Molecular FormulaC16H18BrNO5
Molecular Weight384.23 g/mol
Exact Mass383.04
IUPAC Name[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCOCCn1c(C)cc(C(=O)COC(=O)c2ccc(Br)o2)c1C
InChIInChI=1S/C16H18BrNO5/c1-10-8-12(11(2)18(10)6-7-21-3)13(19)9-22-16(20)14-4-5-15(17)23-14/h4-5,8H,6-7,9H2,1-3H3
InChIKeyXXVVYSHKWQZBNI-UHFFFAOYSA-N
XLogP3.15
TPSA70.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
CID 2403508
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2403674
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2999688
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 4235678
2-(4-Bromo-2-fluorophenoxy)-1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]ethanone
CID 4781434
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 4782977
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 6296250
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2511266
2-(2-Bromo-4-fluorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 2525922
2-(4-Bromo-2-fluorophenoxy)-1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 2527844
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-bromofuran-2-carboxylate
CID 2535492
Sdccgsbi-0661756.P001
CID 2998185

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate (CID 2424629) is [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate is COCCn1c(C)cc(C(=O)COC(=O)c2ccc(Br)o2)c1C.
What is the InChIKey of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate?
The InChIKey is XXVVYSHKWQZBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO5/c1-10-8-12(11(2)18(10)6-7-21-3)13(19)9-22-16(20)14-4-5-15(17)23-14/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate?
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate has a molecular weight of 384.23 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 2424629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).