[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate

C20H17ClN2O4 — CID 2630739

IUPAC[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C20H17ClN2O4/c1-12(19(24)23-17-11-14(21)8-10-18(17)26-2)27-20(25)16-9-7-13-5-3-4-6-15(13)22-16/h3-12H,1-2H3,(H,23,24)/t12-/m0/s1
InChIKeyQHWXJRDHTVTROY-LBPRGKRZSA-N
MW384.82 g/mol
LogP4.08
Rot. Bonds5

About [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate

[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate (PubChem CID 2630739) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
PubChem CID2630739
Molecular FormulaC20H17ClN2O4
Molecular Weight384.82 g/mol
Exact Mass384.09
IUPAC Name[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C20H17ClN2O4/c1-12(19(24)23-17-11-14(21)8-10-18(17)26-2)27-20(25)16-9-7-13-5-3-4-6-15(13)22-16/h3-12H,1-2H3,(H,23,24)/t12-/m0/s1
InChIKeyQHWXJRDHTVTROY-LBPRGKRZSA-N
XLogP4.08
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-methoxyphenyl)quinoline-2-carboxamide
CID 2111763
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
CID 17419639
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] quinoline-2-carboxylate
CID 46790445
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2506054
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7468159
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23860093
[(2S)-1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 7812991
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7953599
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596580
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] quinoline-2-carboxylate
CID 7812711
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate
CID 41291652
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 40608321

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate?
The IUPAC name of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate (CID 2630739) is [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate.
What is the SMILES notation for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate?
The canonical SMILES for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate is COc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1ccc2ccccc2n1.
What is the InChIKey of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate?
The InChIKey is QHWXJRDHTVTROY-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17ClN2O4/c1-12(19(24)23-17-11-14(21)8-10-18(17)26-2)27-20(25)16-9-7-13-5-3-4-6-15(13)22-16/h3-12H,1-2H3,(H,23,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate?
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate has a molecular weight of 384.82 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate is sourced from PubChem (CID 2630739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).