[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxyacetate

C17H18BrNO4 — CID 2105323

IUPAC[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxyacetate
SMILESCOCC(=O)OCC(=O)c1cc(C)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C17H18BrNO4/c1-11-8-15(16(20)9-23-17(21)10-22-3)12(2)19(11)14-6-4-13(18)5-7-14/h4-8H,9-10H2,1-3H3
InChIKeyNFWAJYSOJNUMGW-UHFFFAOYSA-N
MW380.24 g/mol
LogP3.23
Rot. Bonds6

About [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxyacetate

[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxyacetate (PubChem CID 2105323) has the molecular formula C17H18BrNO4 and a molecular weight of 380.24 g/mol. Its IUPAC name is [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxyacetate.

Molecular Properties

Compound Name[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxyacetate
PubChem CID2105323
Molecular FormulaC17H18BrNO4
Molecular Weight380.24 g/mol
Exact Mass379.04
IUPAC Name[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxyacetate
SMILESCOCC(=O)OCC(=O)c1cc(C)n(-c2ccc(Br)cc2)c1C
InChIInChI=1S/C17H18BrNO4/c1-11-8-15(16(20)9-23-17(21)10-22-3)12(2)19(11)14-6-4-13(18)5-7-14/h4-8H,9-10H2,1-3H3
InChIKeyNFWAJYSOJNUMGW-UHFFFAOYSA-N
XLogP3.23
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2626966
[2-[1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 2103651
[2-[1-(4-Bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] propanoate
CID 2096395
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate
CID 2401486
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2649899
[2-[1-(3-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2672475
[2-(2,5-Dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8196574
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-bromophenyl)acetate
CID 4783818
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 5834988
[2-(1-Benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] cyclobutanecarboxylate
CID 9115001
2-Cyclohexyloxy-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 71006983
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-but-2-enoate
CID 2508463

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxyacetate?
The IUPAC name of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxyacetate (CID 2105323) is [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxyacetate.
What is the SMILES notation for [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxyacetate?
The canonical SMILES for [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxyacetate is COCC(=O)OCC(=O)c1cc(C)n(-c2ccc(Br)cc2)c1C.
What is the InChIKey of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxyacetate?
The InChIKey is NFWAJYSOJNUMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4/c1-11-8-15(16(20)9-23-17(21)10-22-3)12(2)19(11)14-6-4-13(18)5-7-14/h4-8H,9-10H2,1-3H3.
What are the key properties of [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxyacetate?
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxyacetate has a molecular weight of 380.24 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methoxyacetate is sourced from PubChem (CID 2105323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).