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

C18H21NO4 — CID 804739

IUPAC1-[4-acetyl-1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1OC
InChIInChI=1S/C18H21NO4/c1-10-17(12(3)20)18(13(4)21)11(2)19(10)14-7-8-15(22-5)16(9-14)23-6/h7-9H,1-6H3
InChIKeySNIVTDKXHNRTHM-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.52
Rot. Bonds5

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

1-[4-acetyl-1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 804739) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[4-acetyl-1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-acetyl-1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID804739
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name1-[4-acetyl-1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1OC
InChIInChI=1S/C18H21NO4/c1-10-17(12(3)20)18(13(4)21)11(2)19(10)14-7-8-15(22-5)16(9-14)23-6/h7-9H,1-6H3
InChIKeySNIVTDKXHNRTHM-UHFFFAOYSA-N
XLogP3.52
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-acetyl-1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 804739) is 1-[4-acetyl-1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-acetyl-1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-acetyl-1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is COc1ccc(-n2c(C)c(C(C)=O)c(C(C)=O)c2C)cc1OC.
What is the InChIKey of 1-[4-acetyl-1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is SNIVTDKXHNRTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-10-17(12(3)20)18(13(4)21)11(2)19(10)14-7-8-15(22-5)16(9-14)23-6/h7-9H,1-6H3.
What are the key properties of 1-[4-acetyl-1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
1-[4-acetyl-1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 315.37 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 804739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).