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

C16H17NO3 — CID 806572

IUPAC1-[4-acetyl-1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(-c2ccc(O)cc2)c1C
InChIInChI=1S/C16H17NO3/c1-9-15(11(3)18)16(12(4)19)10(2)17(9)13-5-7-14(20)8-6-13/h5-8,20H,1-4H3
InChIKeyLEBUXAGARKDEQN-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.20
Rot. Bonds3

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

1-[4-acetyl-1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 806572) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-[4-acetyl-1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-acetyl-1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID806572
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name1-[4-acetyl-1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C(C)=O)c(C)n(-c2ccc(O)cc2)c1C
InChIInChI=1S/C16H17NO3/c1-9-15(11(3)18)16(12(4)19)10(2)17(9)13-5-7-14(20)8-6-13/h5-8,20H,1-4H3
InChIKeyLEBUXAGARKDEQN-UHFFFAOYSA-N
XLogP3.20
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-acetyl-1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-acetyl-1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 806572) is 1-[4-acetyl-1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-acetyl-1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-acetyl-1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is CC(=O)c1c(C(C)=O)c(C)n(-c2ccc(O)cc2)c1C.
What is the InChIKey of 1-[4-acetyl-1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is LEBUXAGARKDEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-9-15(11(3)18)16(12(4)19)10(2)17(9)13-5-7-14(20)8-6-13/h5-8,20H,1-4H3.
What are the key properties of 1-[4-acetyl-1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
1-[4-acetyl-1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 271.32 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-acetyl-1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 806572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).