1-[1-(4-tert-butylphenyl)pyrrol-3-yl]ethanone

C16H19NO — CID 102404575

IUPAC1-[1-(4-tert-butylphenyl)pyrrol-3-yl]ethanone
SMILESCC(=O)c1ccn(-c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C16H19NO/c1-12(18)13-9-10-17(11-13)15-7-5-14(6-8-15)16(2,3)4/h5-11H,1-4H3
InChIKeySMZDAGDFXMOWNV-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.98
Rot. Bonds2

About 1-[1-(4-tert-butylphenyl)pyrrol-3-yl]ethanone

1-[1-(4-tert-butylphenyl)pyrrol-3-yl]ethanone (PubChem CID 102404575) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-[1-(4-tert-butylphenyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-tert-butylphenyl)pyrrol-3-yl]ethanone
PubChem CID102404575
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name1-[1-(4-tert-butylphenyl)pyrrol-3-yl]ethanone
SMILESCC(=O)c1ccn(-c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C16H19NO/c1-12(18)13-9-10-17(11-13)15-7-5-14(6-8-15)16(2,3)4/h5-11H,1-4H3
InChIKeySMZDAGDFXMOWNV-UHFFFAOYSA-N
XLogP3.98
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-pyridin-4-ylpyrrole-3-carboxylic acid
CID 143301463
N-[(E)-but-2-en-2-yl]-1-phenylpyrrole-3-carboxamide;fluoromethane
CID 142010470
3-tert-butyl-1-phenylpyrrole
CID 154132492
ethane;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid
CID 143217796
1-(5-acetyl-2-pyridinyl)pyrrole-3-carboxylic acid
CID 86692514
1-[4-(1,1-dihydroxyethyl)phenyl]ethanone
CID 143592266
1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone
CID 20590526
1-(1-propan-2-ylpyrrol-3-yl)ethanone
CID 58629126
1-(1-methylsulfanylpyrrol-3-yl)ethanone
CID 156820600
1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]ethanone
CID 79107356
4-tert-butylbenzoic acid;copper
CID 67780260
CID 67550053
CID 67550053

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-tert-butylphenyl)pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-(4-tert-butylphenyl)pyrrol-3-yl]ethanone (CID 102404575) is 1-[1-(4-tert-butylphenyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(4-tert-butylphenyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-(4-tert-butylphenyl)pyrrol-3-yl]ethanone is CC(=O)c1ccn(-c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 1-[1-(4-tert-butylphenyl)pyrrol-3-yl]ethanone?
The InChIKey is SMZDAGDFXMOWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-12(18)13-9-10-17(11-13)15-7-5-14(6-8-15)16(2,3)4/h5-11H,1-4H3.
What are the key properties of 1-[1-(4-tert-butylphenyl)pyrrol-3-yl]ethanone?
1-[1-(4-tert-butylphenyl)pyrrol-3-yl]ethanone has a molecular weight of 241.33 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-tert-butylphenyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 102404575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).