2-(2,5-dichlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone

C21H18Cl2FNO2 — CID 7185034

IUPAC2-(2,5-dichlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)COc2cc(Cl)ccc2Cl)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H18Cl2FNO2/c1-13-9-18(14(2)25(13)11-15-3-6-17(24)7-4-15)20(26)12-27-21-10-16(22)5-8-19(21)23/h3-10H,11-12H2,1-2H3
InChIKeyDUYDUYVWDAEGKD-UHFFFAOYSA-N
MW406.28 g/mol
LogP5.86
Rot. Bonds6

About 2-(2,5-dichlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone

2-(2,5-dichlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 7185034) has the molecular formula C21H18Cl2FNO2 and a molecular weight of 406.28 g/mol. Its IUPAC name is 2-(2,5-dichlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dichlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID7185034
Molecular FormulaC21H18Cl2FNO2
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC Name2-(2,5-dichlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)COc2cc(Cl)ccc2Cl)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H18Cl2FNO2/c1-13-9-18(14(2)25(13)11-15-3-6-17(24)7-4-15)20(26)12-27-21-10-16(22)5-8-19(21)23/h3-10H,11-12H2,1-2H3
InChIKeyDUYDUYVWDAEGKD-UHFFFAOYSA-N
XLogP5.86
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.28
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7767703
4-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 7818560
2-bromo-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 122521315
2-(2,4-dichlorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 60625948
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 22831131
1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 5311555
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone
CID 7467709
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 7783681
2-(2-chlorophenoxy)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7815844
2-(2-chlorophenoxy)-1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]ethanone
CID 4851424
2-(2,5-dichlorophenoxy)-1-(2-fluorophenyl)ethanone
CID 60623205
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676659

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(2,5-dichlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 7185034) is 2-(2,5-dichlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(2,5-dichlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(2,5-dichlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(C(=O)COc2cc(Cl)ccc2Cl)c(C)n1Cc1ccc(F)cc1.
What is the InChIKey of 2-(2,5-dichlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is DUYDUYVWDAEGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FNO2/c1-13-9-18(14(2)25(13)11-15-3-6-17(24)7-4-15)20(26)12-27-21-10-16(22)5-8-19(21)23/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-(2,5-dichlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-(2,5-dichlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 406.28 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenoxy)-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 7185034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).