[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] 4-chlorobenzoate

C23H11Cl2I2NO4 — CID 21216694

About [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] 4-chlorobenzoate

[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] 4-chlorobenzoate (PubChem CID 21216694) has the molecular formula C23H11Cl2I2NO4 and a molecular weight of 690.06 g/mol. Its IUPAC name is [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] 4-chlorobenzoate
• PubChem CID: 21216694
• Molecular Formula: C23H11Cl2I2NO4
• Molecular Weight: 690.06 g/mol
• Exact Mass: 688.82
• IUPAC Name: [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] 4-chlorobenzoate
• SMILES: O=C1OC(c2ccccc2Cl)=N/C1=C\c1cc(I)c(OC(=O)c2ccc(Cl)cc2)c(I)c1
• InChI: InChI=1S/C23H11Cl2I2NO4/c24-14-7-5-13(6-8-14)22(29)31-20-17(26)9-12(10-18(20)27)11-19-23(30)32-21(28-19)15-3-1-2-4-16(15)25/h1-11H/b19-11-
• InChIKey: CFVZSNZGBKDFFX-ODLFYWEKSA-N
• XLogP: 6.77
• TPSA: 64.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.06
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] 4-chlorobenzoate?

The IUPAC name of [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] 4-chlorobenzoate (CID 21216694) is [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] 4-chlorobenzoate.

What is the SMILES notation for [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] 4-chlorobenzoate?

The canonical SMILES for [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] 4-chlorobenzoate is O=C1OC(c2ccccc2Cl)=N/C1=C\c1cc(I)c(OC(=O)c2ccc(Cl)cc2)c(I)c1.

What is the InChIKey of [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] 4-chlorobenzoate?

The InChIKey is CFVZSNZGBKDFFX-ODLFYWEKSA-N. The full InChI is InChI=1S/C23H11Cl2I2NO4/c24-14-7-5-13(6-8-14)22(29)31-20-17(26)9-12(10-18(20)27)11-19-23(30)32-21(28-19)15-3-1-2-4-16(15)25/h1-11H/b19-11-.

What are the key properties of [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] 4-chlorobenzoate?

[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] 4-chlorobenzoate has a molecular weight of 690.06 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,6-diiodophenyl] 4-chlorobenzoate is sourced from PubChem (CID 21216694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).