[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate

C20H16ClNO3 — CID 2511216

IUPAC[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)c2cccc(Cl)c2)c2ccccc2n1
InChIInChI=1S/C20H16ClNO3/c1-12-10-17(16-8-3-4-9-18(16)22-12)20(24)25-13(2)19(23)14-6-5-7-15(21)11-14/h3-11,13H,1-2H3/t13-/m0/s1
InChIKeyHGUGSIANCPGXIP-ZDUSSCGKSA-N
MW353.81 g/mol
LogP4.62
Rot. Bonds4

About [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate

[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate (PubChem CID 2511216) has the molecular formula C20H16ClNO3 and a molecular weight of 353.81 g/mol. Its IUPAC name is [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
PubChem CID2511216
Molecular FormulaC20H16ClNO3
Molecular Weight353.81 g/mol
Exact Mass353.08
IUPAC Name[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)c2cccc(Cl)c2)c2ccccc2n1
InChIInChI=1S/C20H16ClNO3/c1-12-10-17(16-8-3-4-9-18(16)22-12)20(24)25-13(2)19(23)14-6-5-7-15(21)11-14/h3-11,13H,1-2H3/t13-/m0/s1
InChIKeyHGUGSIANCPGXIP-ZDUSSCGKSA-N
XLogP4.62
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 16568855
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 6914942
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7648331
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1217833
(1-oxo-1-phenylpropan-2-yl) 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 5182622
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2,4-dihydroxybenzoate
CID 41476323
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 16572923
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 16572954
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 98214313
(2,3-dichlorophenyl) 2-methylquinoline-4-carboxylate
CID 3940930
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 16572837
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]quinoline-4-carboxylate
CID 23350863

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate?
The IUPAC name of [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate (CID 2511216) is [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate?
The canonical SMILES for [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)O[C@@H](C)C(=O)c2cccc(Cl)c2)c2ccccc2n1.
What is the InChIKey of [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate?
The InChIKey is HGUGSIANCPGXIP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H16ClNO3/c1-12-10-17(16-8-3-4-9-18(16)22-12)20(24)25-13(2)19(23)14-6-5-7-15(21)11-14/h3-11,13H,1-2H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate?
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate has a molecular weight of 353.81 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 2511216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).