1-[2-tert-butyl-4-hydroxy-1-(4-methylphenyl)-2,5-dihydropyrrol-3-yl]ethanone

C17H23NO2 — CID 141065529

IUPAC1-[2-tert-butyl-4-hydroxy-1-(4-methylphenyl)-2,5-dihydropyrrol-3-yl]ethanone
SMILESCC(=O)C1=C(O)CN(c2ccc(C)cc2)C1C(C)(C)C
InChIInChI=1S/C17H23NO2/c1-11-6-8-13(9-7-11)18-10-14(20)15(12(2)19)16(18)17(3,4)5/h6-9,16,20H,10H2,1-5H3
InChIKeyOJWQIRSPUSBNGB-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.63
Rot. Bonds2

About 1-[2-tert-butyl-4-hydroxy-1-(4-methylphenyl)-2,5-dihydropyrrol-3-yl]ethanone

1-[2-tert-butyl-4-hydroxy-1-(4-methylphenyl)-2,5-dihydropyrrol-3-yl]ethanone (PubChem CID 141065529) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[2-tert-butyl-4-hydroxy-1-(4-methylphenyl)-2,5-dihydropyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-tert-butyl-4-hydroxy-1-(4-methylphenyl)-2,5-dihydropyrrol-3-yl]ethanone
PubChem CID141065529
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-[2-tert-butyl-4-hydroxy-1-(4-methylphenyl)-2,5-dihydropyrrol-3-yl]ethanone
SMILESCC(=O)C1=C(O)CN(c2ccc(C)cc2)C1C(C)(C)C
InChIInChI=1S/C17H23NO2/c1-11-6-8-13(9-7-11)18-10-14(20)15(12(2)19)16(18)17(3,4)5/h6-9,16,20H,10H2,1-5H3
InChIKeyOJWQIRSPUSBNGB-UHFFFAOYSA-N
XLogP3.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-4-hydroxy-1-(4-methylphenyl)-2,5-dihydropyrrol-3-yl]ethanone?
The IUPAC name of 1-[2-tert-butyl-4-hydroxy-1-(4-methylphenyl)-2,5-dihydropyrrol-3-yl]ethanone (CID 141065529) is 1-[2-tert-butyl-4-hydroxy-1-(4-methylphenyl)-2,5-dihydropyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[2-tert-butyl-4-hydroxy-1-(4-methylphenyl)-2,5-dihydropyrrol-3-yl]ethanone?
The canonical SMILES for 1-[2-tert-butyl-4-hydroxy-1-(4-methylphenyl)-2,5-dihydropyrrol-3-yl]ethanone is CC(=O)C1=C(O)CN(c2ccc(C)cc2)C1C(C)(C)C.
What is the InChIKey of 1-[2-tert-butyl-4-hydroxy-1-(4-methylphenyl)-2,5-dihydropyrrol-3-yl]ethanone?
The InChIKey is OJWQIRSPUSBNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-11-6-8-13(9-7-11)18-10-14(20)15(12(2)19)16(18)17(3,4)5/h6-9,16,20H,10H2,1-5H3.
What are the key properties of 1-[2-tert-butyl-4-hydroxy-1-(4-methylphenyl)-2,5-dihydropyrrol-3-yl]ethanone?
1-[2-tert-butyl-4-hydroxy-1-(4-methylphenyl)-2,5-dihydropyrrol-3-yl]ethanone has a molecular weight of 273.38 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-4-hydroxy-1-(4-methylphenyl)-2,5-dihydropyrrol-3-yl]ethanone is sourced from PubChem (CID 141065529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).