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

C23H21ClN2O5 — CID 2396231

IUPAC[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)O[C@@H](C(=O)Nc1ccc(OC)c(Cl)c1)c1ccccc1
InChIInChI=1S/C23H21ClN2O5/c1-3-30-22-17(10-7-13-25-22)23(28)31-20(15-8-5-4-6-9-15)21(27)26-16-11-12-19(29-2)18(24)14-16/h4-14,20H,3H2,1-2H3,(H,26,27)/t20-/m1/s1
InChIKeyXEJNMIJGFMOBEN-HXUWFJFHSA-N
MW440.88 g/mol
LogP4.68
Rot. Bonds8

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

[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate (PubChem CID 2396231) has the molecular formula C23H21ClN2O5 and a molecular weight of 440.88 g/mol. Its IUPAC name is [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate
PubChem CID2396231
Molecular FormulaC23H21ClN2O5
Molecular Weight440.88 g/mol
Exact Mass440.11
IUPAC Name[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)O[C@@H](C(=O)Nc1ccc(OC)c(Cl)c1)c1ccccc1
InChIInChI=1S/C23H21ClN2O5/c1-3-30-22-17(10-7-13-25-22)23(28)31-20(15-8-5-4-6-9-15)21(27)26-16-11-12-19(29-2)18(24)14-16/h4-14,20H,3H2,1-2H3,(H,26,27)/t20-/m1/s1
InChIKeyXEJNMIJGFMOBEN-HXUWFJFHSA-N
XLogP4.68
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate with MolForge

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Related Compounds

[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate
CID 4004793
[(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] 4-carbamoylbenzoate
CID 55359068
[2-oxo-1-phenyl-2-[3-(trifluoromethyl)anilino]ethyl] 2-methoxypyridine-3-carboxylate
CID 55556432
[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
CID 4783463
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2497861
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2497669
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-chloropyridine-3-carboxylate
CID 4803801
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7774236
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
CID 2406103
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
CID 26916536

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate (CID 2396231) is [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)O[C@@H](C(=O)Nc1ccc(OC)c(Cl)c1)c1ccccc1.
What is the InChIKey of [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is XEJNMIJGFMOBEN-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H21ClN2O5/c1-3-30-22-17(10-7-13-25-22)23(28)31-20(15-8-5-4-6-9-15)21(27)26-16-11-12-19(29-2)18(24)14-16/h4-14,20H,3H2,1-2H3,(H,26,27)/t20-/m1/s1.
What are the key properties of [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate?
[(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 440.88 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 2396231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).