[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate

C22H24F3NO6 — CID 42930682

IUPAC[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate
SMILESCOC(=O)CCn1c(C)cc(C(=O)COC(=O)CC(O)(c2ccccc2)C(F)(F)F)c1C
InChIInChI=1S/C22H24F3NO6/c1-14-11-17(15(2)26(14)10-9-19(28)31-3)18(27)13-32-20(29)12-21(30,22(23,24)25)16-7-5-4-6-8-16/h4-8,11,30H,9-10,12-13H2,1-3H3
InChIKeyZJYAGQSMRVNEDV-UHFFFAOYSA-N
MW455.43 g/mol
LogP3.23
Rot. Bonds9

About [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate

[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate (PubChem CID 42930682) has the molecular formula C22H24F3NO6 and a molecular weight of 455.43 g/mol. Its IUPAC name is [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate.

Molecular Properties

Compound Name[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate
PubChem CID42930682
Molecular FormulaC22H24F3NO6
Molecular Weight455.43 g/mol
Exact Mass455.16
IUPAC Name[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate
SMILESCOC(=O)CCn1c(C)cc(C(=O)COC(=O)CC(O)(c2ccccc2)C(F)(F)F)c1C
InChIInChI=1S/C22H24F3NO6/c1-14-11-17(15(2)26(14)10-9-19(28)31-3)18(27)13-32-20(29)12-21(30,22(23,24)25)16-7-5-4-6-8-16/h4-8,11,30H,9-10,12-13H2,1-3H3
InChIKeyZJYAGQSMRVNEDV-UHFFFAOYSA-N
XLogP3.23
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[3-[2-[(2S)-2-hydroxy-2-phenylacetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7834335
methyl 3-[2,5-dimethyl-3-[2-[(E)-3-(2-methylphenyl)prop-2-enoyl]oxyacetyl]pyrrol-1-yl]propanoate
CID 7850377
methyl 4-[2,5-dimethyl-3-[2-(2-naphthalen-1-ylacetyl)oxyacetyl]pyrrol-1-yl]butanoate
CID 7782959
methyl 3-[3-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 8021424
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726178
methyl 3-[3-[2-(2-cyanophenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7560515
methyl 3-[3-[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7861604
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4,4,4-trifluoro-3-(furan-2-yl)-3-hydroxybutanoate
CID 42941957
methyl 3-[3-[2-(4-carbamoylphenoxy)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7931649
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7587102
methyl 3-[3-[2-[2-(6-hydroxy-1-benzofuran-3-yl)acetyl]oxyacetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7415620
[2-[1-(4-methoxy-4-oxobutyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(methylamino)benzoate
CID 7953744

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate?
The IUPAC name of [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate (CID 42930682) is [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate.
What is the SMILES notation for [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate?
The canonical SMILES for [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate is COC(=O)CCn1c(C)cc(C(=O)COC(=O)CC(O)(c2ccccc2)C(F)(F)F)c1C.
What is the InChIKey of [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate?
The InChIKey is ZJYAGQSMRVNEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO6/c1-14-11-17(15(2)26(14)10-9-19(28)31-3)18(27)13-32-20(29)12-21(30,22(23,24)25)16-7-5-4-6-8-16/h4-8,11,30H,9-10,12-13H2,1-3H3.
What are the key properties of [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate?
[2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate has a molecular weight of 455.43 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-methoxy-3-oxopropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate is sourced from PubChem (CID 42930682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).