[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

C₁₈H₁₂ClN₃O₅ — CID 7401217

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (PubChem CID 7401217) has the molecular formula C₁₈H₁₂ClN₃O₅ and a molecular weight of 385.76 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.

Molecular Properties

• Compound Name: [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
• PubChem CID: 7401217
• Molecular Formula: C₁₈H₁₂ClN₃O₅
• Molecular Weight: 385.76 g/mol
• Exact Mass: 385.05
• IUPAC Name: [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
• SMILES: N#Cc1ccc(Cl)cc1NC(=O)COC(=O)Cn1c(=O)oc2ccccc21
• InChI: InChI=1S/C18H12ClN3O5/c19-12-6-5-11(8-20)13(7-12)21-16(23)10-26-17(24)9-22-14-3-1-2-4-15(14)27-18(22)25/h1-7H,9-10H2,(H,21,23)
• InChIKey: PHSMCPOVUZLINT-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 114.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.76
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?

The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate (CID 7401217) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate.

What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?

The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is N#Cc1ccc(Cl)cc1NC(=O)COC(=O)Cn1c(=O)oc2ccccc21.

What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?

The InChIKey is PHSMCPOVUZLINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O5/c19-12-6-5-11(8-20)13(7-12)21-16(23)10-26-17(24)9-22-14-3-1-2-4-15(14)27-18(22)25/h1-7H,9-10H2,(H,21,23).

What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate?

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate has a molecular weight of 385.76 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate is sourced from PubChem (CID 7401217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 7401217 — identifiers, structure, computed properties (public domain)

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