[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate

C25H19ClN2O4 — CID 4783463

IUPAC[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
SMILESCOc1ccc(NC(=O)C(OC(=O)c2ccc3ccccc3n2)c2ccccc2)cc1Cl
InChIInChI=1S/C25H19ClN2O4/c1-31-22-14-12-18(15-19(22)26)27-24(29)23(17-8-3-2-4-9-17)32-25(30)21-13-11-16-7-5-6-10-20(16)28-21/h2-15,23H,1H3,(H,27,29)
InChIKeyHRHHTWCKMCBILS-UHFFFAOYSA-N
MW446.89 g/mol
LogP5.43
Rot. Bonds6

About [2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate

[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate (PubChem CID 4783463) has the molecular formula C25H19ClN2O4 and a molecular weight of 446.89 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
PubChem CID4783463
Molecular FormulaC25H19ClN2O4
Molecular Weight446.89 g/mol
Exact Mass446.10
IUPAC Name[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
SMILESCOc1ccc(NC(=O)C(OC(=O)c2ccc3ccccc3n2)c2ccccc2)cc1Cl
InChIInChI=1S/C25H19ClN2O4/c1-31-22-14-12-18(15-19(22)26)27-24(29)23(17-8-3-2-4-9-17)32-25(30)21-13-11-16-7-5-6-10-20(16)28-21/h2-15,23H,1H3,(H,27,29)
InChIKeyHRHHTWCKMCBILS-UHFFFAOYSA-N
XLogP5.43
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.89
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
CID 7486114
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
CID 7812557
[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 3-hydroxybenzoate
CID 7789747
[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 55359068
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 2631542
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7774236
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 4-oxochromene-2-carboxylate
CID 2417094
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
CID 26916536
(2R)-2-chloro-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2392261
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate
CID 2396231
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 2630739
[(1S)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2465836

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate?
The IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate (CID 4783463) is [2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate?
The canonical SMILES for [2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate is COc1ccc(NC(=O)C(OC(=O)c2ccc3ccccc3n2)c2ccccc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate?
The InChIKey is HRHHTWCKMCBILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O4/c1-31-22-14-12-18(15-19(22)26)27-24(29)23(17-8-3-2-4-9-17)32-25(30)21-13-11-16-7-5-6-10-20(16)28-21/h2-15,23H,1H3,(H,27,29).
What are the key properties of [2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate?
[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate has a molecular weight of 446.89 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate is sourced from PubChem (CID 4783463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).