[2-(4-tert-butylphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

C19H21NO4 — CID 9385627

IUPAC[2-(4-tert-butylphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C19H21NO4/c1-12(21)14-9-16(20-10-14)18(23)24-11-17(22)13-5-7-15(8-6-13)19(2,3)4/h5-10,20H,11H2,1-4H3
InChIKeySTWPKOPKRZOUJD-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.55
Rot. Bonds5

About [2-(4-tert-butylphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

[2-(4-tert-butylphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385627) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385627
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name[2-(4-tert-butylphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)OCC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C19H21NO4/c1-12(21)14-9-16(20-10-14)18(23)24-11-17(22)13-5-7-15(8-6-13)19(2,3)4/h5-10,20H,11H2,1-4H3
InChIKeySTWPKOPKRZOUJD-UHFFFAOYSA-N
XLogP3.55
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385740
[2-oxo-2-(4-phenylphenyl)ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385525
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386120
[2-(tert-butylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385631
[2-(2-fluorophenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385544
[2-(2-methoxyphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385606
2,2-dimethylbutyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 154755040
[2-(4-tert-butylphenyl)-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723974
[2-(N-methylanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385406
[2-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386260
[2-(4-tert-butylphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7786276
[2-(4-methoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385461

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385627) is [2-(4-tert-butylphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(4-tert-butylphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)OCC(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of [2-(4-tert-butylphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is STWPKOPKRZOUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-12(21)14-9-16(20-10-14)18(23)24-11-17(22)13-5-7-15(8-6-13)19(2,3)4/h5-10,20H,11H2,1-4H3.
What are the key properties of [2-(4-tert-butylphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
[2-(4-tert-butylphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).