1-[4-acetyl-1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C17H19NO3 — CID 767208

IUPAC1-[4-acetyl-1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1cccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)c1
InChIInChI=1S/C17H19NO3/c1-10-16(12(3)19)17(13(4)20)11(2)18(10)14-7-6-8-15(9-14)21-5/h6-9H,1-5H3
InChIKeyXXOGALASKLOXIR-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.51
Rot. Bonds4

About 1-[4-acetyl-1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

1-[4-acetyl-1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 767208) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[4-acetyl-1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-acetyl-1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID767208
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name1-[4-acetyl-1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1cccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)c1
InChIInChI=1S/C17H19NO3/c1-10-16(12(3)19)17(13(4)20)11(2)18(10)14-7-6-8-15(9-14)21-5/h6-9H,1-5H3
InChIKeyXXOGALASKLOXIR-UHFFFAOYSA-N
XLogP3.51
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-acetyl-1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 767208) is 1-[4-acetyl-1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-acetyl-1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-acetyl-1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is COc1cccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)c1.
What is the InChIKey of 1-[4-acetyl-1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is XXOGALASKLOXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-10-16(12(3)19)17(13(4)20)11(2)18(10)14-7-6-8-15(9-14)21-5/h6-9H,1-5H3.
What are the key properties of 1-[4-acetyl-1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
1-[4-acetyl-1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 285.34 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 767208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).