[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate

C27H24ClN3O4 — CID 46660160

About [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate

[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate (PubChem CID 46660160) has the molecular formula C27H24ClN3O4 and a molecular weight of 489.96 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate.

Molecular Properties

• Compound Name: [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
• PubChem CID: 46660160
• Molecular Formula: C27H24ClN3O4
• Molecular Weight: 489.96 g/mol
• Exact Mass: 489.15
• IUPAC Name: [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
• SMILES: Cc1ccc(-c2nnc(CCC(=O)OC(C(=O)Nc3ccc(C)c(Cl)c3)c3ccccc3)o2)cc1
• InChI: InChI=1S/C27H24ClN3O4/c1-17-8-11-20(12-9-17)27-31-30-23(34-27)14-15-24(32)35-25(19-6-4-3-5-7-19)26(33)29-21-13-10-18(2)22(28)16-21/h3-13,16,25H,14-15H2,1-2H3,(H,29,33)
• InChIKey: LDUGOPVFZWOLBK-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 94.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.96
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate?

The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate (CID 46660160) is [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate.

What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate?

The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate is Cc1ccc(-c2nnc(CCC(=O)OC(C(=O)Nc3ccc(C)c(Cl)c3)c3ccccc3)o2)cc1.

What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate?

The InChIKey is LDUGOPVFZWOLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O4/c1-17-8-11-20(12-9-17)27-31-30-23(34-27)14-15-24(32)35-25(19-6-4-3-5-7-19)26(33)29-21-13-10-18(2)22(28)16-21/h3-13,16,25H,14-15H2,1-2H3,(H,29,33).

What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate?

[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate has a molecular weight of 489.96 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate is sourced from PubChem (CID 46660160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).