[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate

C18H19BrFNO4 — CID 8525714

IUPAC[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
SMILESCCn1c(C)cc(C(=O)COC(=O)COc2ccc(F)cc2Br)c1C
InChIInChI=1S/C18H19BrFNO4/c1-4-21-11(2)7-14(12(21)3)16(22)9-25-18(23)10-24-17-6-5-13(20)8-15(17)19/h5-8H,4,9-10H2,1-3H3
InChIKeyFAIHJEOWQFRLRU-UHFFFAOYSA-N
MW412.26 g/mol
LogP3.83
Rot. Bonds7

About [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate (PubChem CID 8525714) has the molecular formula C18H19BrFNO4 and a molecular weight of 412.26 g/mol. Its IUPAC name is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate.

Molecular Properties

Compound Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
PubChem CID8525714
Molecular FormulaC18H19BrFNO4
Molecular Weight412.26 g/mol
Exact Mass411.05
IUPAC Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
SMILESCCn1c(C)cc(C(=O)COC(=O)COc2ccc(F)cc2Br)c1C
InChIInChI=1S/C18H19BrFNO4/c1-4-21-11(2)7-14(12(21)3)16(22)9-25-18(23)10-24-17-6-5-13(20)8-15(17)19/h5-8H,4,9-10H2,1-3H3
InChIKeyFAIHJEOWQFRLRU-UHFFFAOYSA-N
XLogP3.83
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-bromo-2-fluorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 114674086
2-(2-bromo-4-fluorophenoxy)-1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 34650775
propyl 2-(2-bromo-4-fluorophenoxy)acetate
CID 78907900
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7767703
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 3912717
2-(2,4-dichlorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 60625948
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 41421901
2-(3,5-difluorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 62400323
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988584
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 7844764
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 42984762
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854113

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate?
The IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate (CID 8525714) is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate.
What is the SMILES notation for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate?
The canonical SMILES for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate is CCn1c(C)cc(C(=O)COC(=O)COc2ccc(F)cc2Br)c1C.
What is the InChIKey of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate?
The InChIKey is FAIHJEOWQFRLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFNO4/c1-4-21-11(2)7-14(12(21)3)16(22)9-25-18(23)10-24-17-6-5-13(20)8-15(17)19/h5-8H,4,9-10H2,1-3H3.
What are the key properties of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate?
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate has a molecular weight of 412.26 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate is sourced from PubChem (CID 8525714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).