[2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate

C26H18ClNO5 — CID 126198523

About [2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate

[2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate (PubChem CID 126198523) has the molecular formula C26H18ClNO5 and a molecular weight of 459.89 g/mol. Its IUPAC name is [2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
• PubChem CID: 126198523
• Molecular Formula: C26H18ClNO5
• Molecular Weight: 459.89 g/mol
• Exact Mass: 459.09
• IUPAC Name: [2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
• SMILES: COc1ccc(Cl)cc1C1=N/C(=C\c2ccccc2OC(=O)/C=C/c2ccccc2)C(=O)O1
• InChI: InChI=1S/C26H18ClNO5/c1-31-23-13-12-19(27)16-20(23)25-28-21(26(30)33-25)15-18-9-5-6-10-22(18)32-24(29)14-11-17-7-3-2-4-8-17/h2-16H,1H3/b14-11+,21-15-
• InChIKey: WGVAQXPUQBOEFB-DRXPRRSGSA-N
• XLogP: 5.31
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.89
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate (CID 126198523) is [2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?

The canonical SMILES for [2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is COc1ccc(Cl)cc1C1=N/C(=C\c2ccccc2OC(=O)/C=C/c2ccccc2)C(=O)O1.

What is the InChIKey of [2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?

The InChIKey is WGVAQXPUQBOEFB-DRXPRRSGSA-N. The full InChI is InChI=1S/C26H18ClNO5/c1-31-23-13-12-19(27)16-20(23)25-28-21(26(30)33-25)15-18-9-5-6-10-22(18)32-24(29)14-11-17-7-3-2-4-8-17/h2-16H,1H3/b14-11+,21-15-.

What are the key properties of [2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate?

[2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 459.89 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 126198523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).