[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate

C21H25NO5 — CID 55404982

IUPAC[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OC(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
InChIInChI=1S/C21H25NO5/c1-12-19(14(3)23)13(2)22-20(12)21(25)15(4)27-18(24)11-8-16-6-9-17(26-5)10-7-16/h6-7,9-10,15,22H,8,11H2,1-5H3
InChIKeyAAPVSCRPIZPJRA-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.59
Rot. Bonds8

About [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate

[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate (PubChem CID 55404982) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
PubChem CID55404982
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OC(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
InChIInChI=1S/C21H25NO5/c1-12-19(14(3)23)13(2)22-20(12)21(25)15(4)27-18(24)11-8-16-6-9-17(26-5)10-7-16/h6-7,9-10,15,22H,8,11H2,1-5H3
InChIKeyAAPVSCRPIZPJRA-UHFFFAOYSA-N
XLogP3.59
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(2-fluorophenyl)propanoate
CID 8978185
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8982252
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 8742360
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 8649253
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8650467
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 8750858
methyl 2,4-dimethyl-5-[2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyloxy]propanoyl]-1H-pyrrole-3-carboxylate
CID 55442710
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 8648383
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 46610561
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 8651994
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 8879800
methyl 5-[(2S)-2-(4-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7862020

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate?
The IUPAC name of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate (CID 55404982) is [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate is COc1ccc(CCC(=O)OC(C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1.
What is the InChIKey of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate?
The InChIKey is AAPVSCRPIZPJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-12-19(14(3)23)13(2)22-20(12)21(25)15(4)27-18(24)11-8-16-6-9-17(26-5)10-7-16/h6-7,9-10,15,22H,8,11H2,1-5H3.
What are the key properties of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate?
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate has a molecular weight of 371.43 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 55404982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).