[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-2-carboxylate

C21H17ClN2O5 — CID 7774236

IUPAC[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESCOc1ccc(NC(=O)[C@H](OC(=O)c2cccc[n+]2[O-])c2ccccc2)cc1Cl
InChIInChI=1S/C21H17ClN2O5/c1-28-18-11-10-15(13-16(18)22)23-20(25)19(14-7-3-2-4-8-14)29-21(26)17-9-5-6-12-24(17)27/h2-13,19H,1H3,(H,23,25)/t19-/m1/s1
InChIKeyDCAFMHJQJJYYJH-LJQANCHMSA-N
MW412.83 g/mol
LogP3.52
Rot. Bonds6

About [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-2-carboxylate

[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 7774236) has the molecular formula C21H17ClN2O5 and a molecular weight of 412.83 g/mol. Its IUPAC name is [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-2-carboxylate
PubChem CID7774236
Molecular FormulaC21H17ClN2O5
Molecular Weight412.83 g/mol
Exact Mass412.08
IUPAC Name[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESCOc1ccc(NC(=O)[C@H](OC(=O)c2cccc[n+]2[O-])c2ccccc2)cc1Cl
InChIInChI=1S/C21H17ClN2O5/c1-28-18-11-10-15(13-16(18)22)23-20(25)19(14-7-3-2-4-8-14)29-21(26)17-9-5-6-12-24(17)27/h2-13,19H,1H3,(H,23,25)/t19-/m1/s1
InChIKeyDCAFMHJQJJYYJH-LJQANCHMSA-N
XLogP3.52
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 55359068
[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7789747
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2631542
[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
CID 4783463
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 5-nitrofuran-2-carboxylate
CID 2411199
(2R)-2-chloro-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2392261
[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2465836
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate
CID 2417094
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate
CID 2396231
2-anilino-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 4879709
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
CID 26916536
[(1S)-2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] 2,4,5-trimethoxybenzoate
CID 2396225

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-2-carboxylate (CID 7774236) is [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-2-carboxylate is COc1ccc(NC(=O)[C@H](OC(=O)c2cccc[n+]2[O-])c2ccccc2)cc1Cl.
What is the InChIKey of [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is DCAFMHJQJJYYJH-LJQANCHMSA-N. The full InChI is InChI=1S/C21H17ClN2O5/c1-28-18-11-10-15(13-16(18)22)23-20(25)19(14-7-3-2-4-8-14)29-21(26)17-9-5-6-12-24(17)27/h2-13,19H,1H3,(H,23,25)/t19-/m1/s1.
What are the key properties of [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-2-carboxylate?
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 412.83 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7774236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).