[(2S)-1-oxo-1-phenylbutan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate

C26H20ClNO3 — CID 126186565

IUPAC[(2S)-1-oxo-1-phenylbutan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate
SMILESCC[C@H](OC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)C(=O)c1ccccc1
InChIInChI=1S/C26H20ClNO3/c1-2-24(25(29)17-10-4-3-5-11-17)31-26(30)20-16-23(19-13-6-8-14-21(19)27)28-22-15-9-7-12-18(20)22/h3-16,24H,2H2,1H3/t24-/m0/s1
InChIKeyWBLZSUBZUCTOJA-DEOSSOPVSA-N
MW429.90 g/mol
LogP6.37
Rot. Bonds6

About [(2S)-1-oxo-1-phenylbutan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate

[(2S)-1-oxo-1-phenylbutan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate (PubChem CID 126186565) has the molecular formula C26H20ClNO3 and a molecular weight of 429.90 g/mol. Its IUPAC name is [(2S)-1-oxo-1-phenylbutan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-phenylbutan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate
PubChem CID126186565
Molecular FormulaC26H20ClNO3
Molecular Weight429.90 g/mol
Exact Mass429.11
IUPAC Name[(2S)-1-oxo-1-phenylbutan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate
SMILESCC[C@H](OC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)C(=O)c1ccccc1
InChIInChI=1S/C26H20ClNO3/c1-2-24(25(29)17-10-4-3-5-11-17)31-26(30)20-16-23(19-13-6-8-14-21(19)27)28-22-15-9-7-12-18(20)22/h3-16,24H,2H2,1H3/t24-/m0/s1
InChIKeyWBLZSUBZUCTOJA-DEOSSOPVSA-N
XLogP6.37
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.90
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 5182622
[(1R)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 126185534
benzhydryl 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 126189047
(1-amino-1-oxopropan-2-yl) 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 18076503
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 2551522
(2-amino-2-oxoethyl) 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 2373664
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 135928214
(1-oxo-1-phenylbutan-2-yl) 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 3583187
[2-(diethylamino)-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 2092168
[2-(2-chlorophenyl)-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 126191212
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 30803713
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 7765895

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-phenylbutan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-phenylbutan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate (CID 126186565) is [(2S)-1-oxo-1-phenylbutan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-phenylbutan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-phenylbutan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate is CC[C@H](OC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)C(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-phenylbutan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate?
The InChIKey is WBLZSUBZUCTOJA-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H20ClNO3/c1-2-24(25(29)17-10-4-3-5-11-17)31-26(30)20-16-23(19-13-6-8-14-21(19)27)28-22-15-9-7-12-18(20)22/h3-16,24H,2H2,1H3/t24-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-phenylbutan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate?
[(2S)-1-oxo-1-phenylbutan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate has a molecular weight of 429.90 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-phenylbutan-2-yl] 2-(2-chlorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 126186565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).