[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate

C20H18ClFN2O3 — CID 22831131

IUPAC[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cc(Cl)c[nH]2)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C20H18ClFN2O3/c1-12-7-17(13(2)24(12)10-14-3-5-16(22)6-4-14)19(25)11-27-20(26)18-8-15(21)9-23-18/h3-9,23H,10-11H2,1-2H3
InChIKeyJDOORTPLFGWEOT-UHFFFAOYSA-N
MW388.83 g/mol
LogP4.31
Rot. Bonds6

About [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate

[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate (PubChem CID 22831131) has the molecular formula C20H18ClFN2O3 and a molecular weight of 388.83 g/mol. Its IUPAC name is [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
PubChem CID22831131
Molecular FormulaC20H18ClFN2O3
Molecular Weight388.83 g/mol
Exact Mass388.10
IUPAC Name[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2cc(Cl)c[nH]2)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C20H18ClFN2O3/c1-12-7-17(13(2)24(12)10-14-3-5-16(22)6-4-14)19(25)11-27-20(26)18-8-15(21)9-23-18/h3-9,23H,10-11H2,1-2H3
InChIKeyJDOORTPLFGWEOT-UHFFFAOYSA-N
XLogP4.31
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 7783681
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8785975
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676659
2-(2,5-dichlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7185034
2-bromo-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 122521315
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7767703
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 7833469
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227656
1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 5311555
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chlorobenzoate
CID 7860046
4-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 7818560
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 4543493

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate (CID 22831131) is [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate is Cc1cc(C(=O)COC(=O)c2cc(Cl)c[nH]2)c(C)n1Cc1ccc(F)cc1.
What is the InChIKey of [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The InChIKey is JDOORTPLFGWEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O3/c1-12-7-17(13(2)24(12)10-14-3-5-16(22)6-4-14)19(25)11-27-20(26)18-8-15(21)9-23-18/h3-9,23H,10-11H2,1-2H3.
What are the key properties of [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate has a molecular weight of 388.83 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 22831131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).