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

C18H21NO3 — CID 740469

IUPAC1-[4-acetyl-1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCCOc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1
InChIInChI=1S/C18H21NO3/c1-6-22-16-9-7-15(8-10-16)19-11(2)17(13(4)20)18(12(19)3)14(5)21/h7-10H,6H2,1-5H3
InChIKeyIHRSQNKXVPNGOQ-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.90
Rot. Bonds5

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

1-[4-acetyl-1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 740469) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[4-acetyl-1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-acetyl-1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID740469
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name1-[4-acetyl-1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCCOc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1
InChIInChI=1S/C18H21NO3/c1-6-22-16-9-7-15(8-10-16)19-11(2)17(13(4)20)18(12(19)3)14(5)21/h7-10H,6H2,1-5H3
InChIKeyIHRSQNKXVPNGOQ-UHFFFAOYSA-N
XLogP3.90
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-acetyl-1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-acetyl-1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 740469) is 1-[4-acetyl-1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-acetyl-1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-acetyl-1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is CCOc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1.
What is the InChIKey of 1-[4-acetyl-1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is IHRSQNKXVPNGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-6-22-16-9-7-15(8-10-16)19-11(2)17(13(4)20)18(12(19)3)14(5)21/h7-10H,6H2,1-5H3.
What are the key properties of 1-[4-acetyl-1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
1-[4-acetyl-1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 299.37 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 740469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).