[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-phenoxypropanoate

C24H24FNO4 — CID 7833469

IUPAC[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-phenoxypropanoate
SMILESCc1cc(C(=O)COC(=O)[C@H](C)Oc2ccccc2)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C24H24FNO4/c1-16-13-22(17(2)26(16)14-19-9-11-20(25)12-10-19)23(27)15-29-24(28)18(3)30-21-7-5-4-6-8-21/h4-13,18H,14-15H2,1-3H3/t18-/m0/s1
InChIKeyYRCHUHBJVHUMGF-SFHVURJKSA-N
MW409.46 g/mol
LogP4.49
Rot. Bonds8

About [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-phenoxypropanoate

[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-phenoxypropanoate (PubChem CID 7833469) has the molecular formula C24H24FNO4 and a molecular weight of 409.46 g/mol. Its IUPAC name is [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-phenoxypropanoate.

Molecular Properties

Compound Name[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-phenoxypropanoate
PubChem CID7833469
Molecular FormulaC24H24FNO4
Molecular Weight409.46 g/mol
Exact Mass409.17
IUPAC Name[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-phenoxypropanoate
SMILESCc1cc(C(=O)COC(=O)[C@H](C)Oc2ccccc2)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C24H24FNO4/c1-16-13-22(17(2)26(16)14-19-9-11-20(25)12-10-19)23(27)15-29-24(28)18(3)30-21-7-5-4-6-8-21/h4-13,18H,14-15H2,1-3H3/t18-/m0/s1
InChIKeyYRCHUHBJVHUMGF-SFHVURJKSA-N
XLogP4.49
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227656
[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] 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
1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 5311555
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate
CID 16504398
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355281
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] 4-chloro-1H-pyrrole-2-carboxylate
CID 22831131
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-acetamidopropanoate
CID 7197621
4-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 7818560
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate
CID 7477490

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-phenoxypropanoate?
The IUPAC name of [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-phenoxypropanoate (CID 7833469) is [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-phenoxypropanoate.
What is the SMILES notation for [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-phenoxypropanoate?
The canonical SMILES for [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-phenoxypropanoate is Cc1cc(C(=O)COC(=O)[C@H](C)Oc2ccccc2)c(C)n1Cc1ccc(F)cc1.
What is the InChIKey of [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-phenoxypropanoate?
The InChIKey is YRCHUHBJVHUMGF-SFHVURJKSA-N. The full InChI is InChI=1S/C24H24FNO4/c1-16-13-22(17(2)26(16)14-19-9-11-20(25)12-10-19)23(27)15-29-24(28)18(3)30-21-7-5-4-6-8-21/h4-13,18H,14-15H2,1-3H3/t18-/m0/s1.
What are the key properties of [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-phenoxypropanoate?
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-phenoxypropanoate has a molecular weight of 409.46 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-phenoxypropanoate is sourced from PubChem (CID 7833469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).