[2-(4-tert-butylphenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate

C22H21NO4 — CID 7761796

IUPAC[2-(4-tert-butylphenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
SMILESCC(C)(C)c1ccc(C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)cc1
InChIInChI=1S/C22H21NO4/c1-22(2,3)15-10-8-14(9-11-15)19(24)13-27-21(26)17-12-20(25)23-18-7-5-4-6-16(17)18/h4-12H,13H2,1-3H3,(H,23,25)
InChIKeyHTNOVJUMIIYEIC-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.87
Rot. Bonds4

About [2-(4-tert-butylphenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate

[2-(4-tert-butylphenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate (PubChem CID 7761796) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
PubChem CID7761796
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name[2-(4-tert-butylphenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
SMILESCC(C)(C)c1ccc(C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)cc1
InChIInChI=1S/C22H21NO4/c1-22(2,3)15-10-8-14(9-11-15)19(24)13-27-21(26)17-12-20(25)23-18-7-5-4-6-16(17)18/h4-12H,13H2,1-3H3,(H,23,25)
InChIKeyHTNOVJUMIIYEIC-UHFFFAOYSA-N
XLogP3.87
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

phenacyl 2-oxo-1H-quinoline-4-carboxylate
CID 684408
[2-(4-acetamidophenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 8789495
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 7761895
[2-(4-bromophenyl)-2-oxoethyl] 6-methyl-2-oxo-1H-quinoline-4-carboxylate
CID 1217057
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2489819
(2-oxo-2-piperidin-1-ylethyl) 2-oxo-1H-quinoline-4-carboxylate
CID 2646060
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2390297
[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2435886
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2-oxo-1H-quinoline-4-carbonyl)amino]benzoate
CID 1128714
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2573652
[2-oxo-2-(pentylamino)ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 9346342
[2-(3-methylbutylamino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2573495

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate (CID 7761796) is [2-(4-tert-butylphenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The canonical SMILES for [2-(4-tert-butylphenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate is CC(C)(C)c1ccc(C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)cc1.
What is the InChIKey of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The InChIKey is HTNOVJUMIIYEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-22(2,3)15-10-8-14(9-11-15)19(24)13-27-21(26)17-12-20(25)23-18-7-5-4-6-16(17)18/h4-12H,13H2,1-3H3,(H,23,25).
What are the key properties of [2-(4-tert-butylphenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 3.87, 4 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] 2-oxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 7761796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).