[2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate

C25H17ClINO5 — CID 19662188

About [2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate

[2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 19662188) has the molecular formula C25H17ClINO5 and a molecular weight of 573.77 g/mol. Its IUPAC name is [2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
• PubChem CID: 19662188
• Molecular Formula: C25H17ClINO5
• Molecular Weight: 573.77 g/mol
• Exact Mass: 572.98
• IUPAC Name: [2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
• SMILES: COc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc(I)c1OC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H17ClINO5/c1-14-3-5-16(6-4-14)23-28-20(25(30)33-23)12-15-11-19(27)22(21(13-15)31-2)32-24(29)17-7-9-18(26)10-8-17/h3-13H,1-2H3/b20-12-
• InChIKey: QGBLSUFUAFCHTG-NDENLUEZSA-N
• XLogP: 5.83
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.77
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate?

The IUPAC name of [2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate (CID 19662188) is [2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate.

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

The canonical SMILES for [2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate is COc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)cc(I)c1OC(=O)c1ccc(Cl)cc1.

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

The InChIKey is QGBLSUFUAFCHTG-NDENLUEZSA-N. The full InChI is InChI=1S/C25H17ClINO5/c1-14-3-5-16(6-4-14)23-28-20(25(30)33-23)12-15-11-19(27)22(21(13-15)31-2)32-24(29)17-7-9-18(26)10-8-17/h3-13H,1-2H3/b20-12-.

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

[2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 573.77 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 19662188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).