[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate

C18H18FNO5 — CID 7842062

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)COc2ccccc2F)c1C
InChIInChI=1S/C18H18FNO5/c1-10-17(12(3)21)11(2)20-18(10)14(22)8-25-16(23)9-24-15-7-5-4-6-13(15)19/h4-7,20H,8-9H2,1-3H3
InChIKeyIEYAUTKXTIHSFP-UHFFFAOYSA-N
MW347.34 g/mol
LogP2.78
Rot. Bonds7

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate (PubChem CID 7842062) has the molecular formula C18H18FNO5 and a molecular weight of 347.34 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
PubChem CID7842062
Molecular FormulaC18H18FNO5
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)COc2ccccc2F)c1C
InChIInChI=1S/C18H18FNO5/c1-10-17(12(3)21)11(2)20-18(10)14(22)8-25-16(23)9-24-15-7-5-4-6-13(15)19/h4-7,20H,8-9H2,1-3H3
InChIKeyIEYAUTKXTIHSFP-UHFFFAOYSA-N
XLogP2.78
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 2593200
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-phenylphenoxy)acetate
CID 8919456
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 7814141
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 2429297
ethyl 5-[2-[2-(2-ethylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5158622
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-fluorophenoxy)ethanone
CID 9415675
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-oxo-1-pyridinyl)acetate
CID 8986834
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 4655792
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 29180013
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 8651994
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 3343545
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772273

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate (CID 7842062) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)COc2ccccc2F)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate?
The InChIKey is IEYAUTKXTIHSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5/c1-10-17(12(3)21)11(2)20-18(10)14(22)8-25-16(23)9-24-15-7-5-4-6-13(15)19/h4-7,20H,8-9H2,1-3H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate has a molecular weight of 347.34 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate is sourced from PubChem (CID 7842062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).