(2-butoxy-2-oxoethyl) 2-(2-chlorophenyl)quinoline-4-carboxylate

C22H20ClNO4 — CID 16569056

IUPAC(2-butoxy-2-oxoethyl) 2-(2-chlorophenyl)quinoline-4-carboxylate
SMILESCCCCOC(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12
InChIInChI=1S/C22H20ClNO4/c1-2-3-12-27-21(25)14-28-22(26)17-13-20(16-9-4-6-10-18(16)23)24-19-11-7-5-8-15(17)19/h4-11,13H,2-3,12,14H2,1H3
InChIKeyBXSIQKHOMFJKMN-UHFFFAOYSA-N
MW397.86 g/mol
LogP5.06
Rot. Bonds7

About (2-butoxy-2-oxoethyl) 2-(2-chlorophenyl)quinoline-4-carboxylate

(2-butoxy-2-oxoethyl) 2-(2-chlorophenyl)quinoline-4-carboxylate (PubChem CID 16569056) has the molecular formula C22H20ClNO4 and a molecular weight of 397.86 g/mol. Its IUPAC name is (2-butoxy-2-oxoethyl) 2-(2-chlorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name(2-butoxy-2-oxoethyl) 2-(2-chlorophenyl)quinoline-4-carboxylate
PubChem CID16569056
Molecular FormulaC22H20ClNO4
Molecular Weight397.86 g/mol
Exact Mass397.11
IUPAC Name(2-butoxy-2-oxoethyl) 2-(2-chlorophenyl)quinoline-4-carboxylate
SMILESCCCCOC(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12
InChIInChI=1S/C22H20ClNO4/c1-2-3-12-27-21(25)14-28-22(26)17-13-20(16-9-4-6-10-18(16)23)24-19-11-7-5-8-15(17)19/h4-11,13H,2-3,12,14H2,1H3
InChIKeyBXSIQKHOMFJKMN-UHFFFAOYSA-N
XLogP5.06
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.86
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2-amino-2-oxoethyl) 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 2373664
[2-(2-chlorophenyl)-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 126191212
[2-(diethylamino)-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 2092168
[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 8663404
hexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
CID 3428854
(1-amino-1-oxopropan-2-yl) 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 18076503
(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 3993982
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 8648992
butyl 2-fluoroquinoline-4-carboxylate
CID 151844507
benzhydryl 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 126189047
[(2S)-1-oxo-1-phenylbutan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 126186565
2-(2-chlorophenoxy)ethyl 2-naphthalen-1-ylquinoline-4-carboxylate
CID 4551994

Frequently Asked Questions

What is the IUPAC name of (2-butoxy-2-oxoethyl) 2-(2-chlorophenyl)quinoline-4-carboxylate?
The IUPAC name of (2-butoxy-2-oxoethyl) 2-(2-chlorophenyl)quinoline-4-carboxylate (CID 16569056) is (2-butoxy-2-oxoethyl) 2-(2-chlorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for (2-butoxy-2-oxoethyl) 2-(2-chlorophenyl)quinoline-4-carboxylate?
The canonical SMILES for (2-butoxy-2-oxoethyl) 2-(2-chlorophenyl)quinoline-4-carboxylate is CCCCOC(=O)COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12.
What is the InChIKey of (2-butoxy-2-oxoethyl) 2-(2-chlorophenyl)quinoline-4-carboxylate?
The InChIKey is BXSIQKHOMFJKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO4/c1-2-3-12-27-21(25)14-28-22(26)17-13-20(16-9-4-6-10-18(16)23)24-19-11-7-5-8-15(17)19/h4-11,13H,2-3,12,14H2,1H3.
What are the key properties of (2-butoxy-2-oxoethyl) 2-(2-chlorophenyl)quinoline-4-carboxylate?
(2-butoxy-2-oxoethyl) 2-(2-chlorophenyl)quinoline-4-carboxylate has a molecular weight of 397.86 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxy-2-oxoethyl) 2-(2-chlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 16569056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).