[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-oxo-1H-quinoline-2-carboxylate

C21H20N2O4 — CID 7504252

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-oxo-1H-quinoline-2-carboxylate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)c1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C21H20N2O4/c1-13(2)14-7-3-5-9-16(14)23-20(25)12-27-21(26)18-11-19(24)15-8-4-6-10-17(15)22-18/h3-11,13H,12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyISYYHRNLTAKRDM-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.45
Rot. Bonds5

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-oxo-1H-quinoline-2-carboxylate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-oxo-1H-quinoline-2-carboxylate (PubChem CID 7504252) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-oxo-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-oxo-1H-quinoline-2-carboxylate
PubChem CID7504252
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-oxo-1H-quinoline-2-carboxylate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)c1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C21H20N2O4/c1-13(2)14-7-3-5-9-16(14)23-20(25)12-27-21(26)18-11-19(24)15-8-4-6-10-17(15)22-18/h3-11,13H,12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyISYYHRNLTAKRDM-UHFFFAOYSA-N
XLogP3.45
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
CID 7504222
[2-(2-fluoroanilino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
CID 7504276
[2-(2-carbamoylanilino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
CID 7507048
[2-(2-methoxyethylamino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
CID 7507078
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
CID 7504284
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-oxo-1H-quinoline-2-carboxylate
CID 7508192
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
CID 7507750
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
CID 7504407
[2-oxo-2-(2-propan-2-ylanilino)ethyl] thiophene-2-carboxylate
CID 725009
ethyl 4-oxo-5-propan-2-yl-1H-quinoline-2-carboxylate
CID 19735183
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4,5-trimethoxybenzoate
CID 2566413
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methylbut-2-enoate
CID 2567186

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-oxo-1H-quinoline-2-carboxylate?
The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-oxo-1H-quinoline-2-carboxylate (CID 7504252) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-oxo-1H-quinoline-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-oxo-1H-quinoline-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-oxo-1H-quinoline-2-carboxylate is CC(C)c1ccccc1NC(=O)COC(=O)c1cc(=O)c2ccccc2[nH]1.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-oxo-1H-quinoline-2-carboxylate?
The InChIKey is ISYYHRNLTAKRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-13(2)14-7-3-5-9-16(14)23-20(25)12-27-21(26)18-11-19(24)15-8-4-6-10-17(15)22-18/h3-11,13H,12H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-oxo-1H-quinoline-2-carboxylate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-oxo-1H-quinoline-2-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-oxo-1H-quinoline-2-carboxylate is sourced from PubChem (CID 7504252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).