[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C20H17ClN2O5 — CID 2483287

IUPAC[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C20H17ClN2O5/c1-12-19(13(2)28-23-12)20(25)26-11-18(24)22-16-10-14(21)8-9-17(16)27-15-6-4-3-5-7-15/h3-10H,11H2,1-2H3,(H,22,24)
InChIKeyOSZDYQYWWPQMMW-UHFFFAOYSA-N
MW400.82 g/mol
LogP4.53
Rot. Bonds6

About [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 2483287) has the molecular formula C20H17ClN2O5 and a molecular weight of 400.82 g/mol. Its IUPAC name is [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID2483287
Molecular FormulaC20H17ClN2O5
Molecular Weight400.82 g/mol
Exact Mass400.08
IUPAC Name[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C20H17ClN2O5/c1-12-19(13(2)28-23-12)20(25)26-11-18(24)22-16-10-14(21)8-9-17(16)27-15-6-4-3-5-7-15/h3-10H,11H2,1-2H3,(H,22,24)
InChIKeyOSZDYQYWWPQMMW-UHFFFAOYSA-N
XLogP4.53
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 2483287) is [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1.
What is the InChIKey of [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is OSZDYQYWWPQMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O5/c1-12-19(13(2)28-23-12)20(25)26-11-18(24)22-16-10-14(21)8-9-17(16)27-15-6-4-3-5-7-15/h3-10H,11H2,1-2H3,(H,22,24).
What are the key properties of [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 400.82 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-phenoxyanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2483287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).