[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate

C25H17Cl2NO6 — CID 126202595

About [2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate

[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 126202595) has the molecular formula C25H17Cl2NO6 and a molecular weight of 498.32 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate
• PubChem CID: 126202595
• Molecular Formula: C25H17Cl2NO6
• Molecular Weight: 498.32 g/mol
• Exact Mass: 497.04
• IUPAC Name: [2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate
• SMILES: COc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(Cl)cc4Cl)c(OC)c3)C(=O)O2)cc1
• InChI: InChI=1S/C25H17Cl2NO6/c1-31-17-7-4-15(5-8-17)23-28-20(25(30)34-23)11-14-3-10-21(22(12-14)32-2)33-24(29)18-9-6-16(26)13-19(18)27/h3-13H,1-2H3/b20-11-
• InChIKey: ZROPLIILYUYCAN-JAIQZWGSSA-N
• XLogP: 5.57
• TPSA: 83.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.32
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The IUPAC name of [2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 126202595) is [2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate.

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

The canonical SMILES for [2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate is COc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccc(Cl)cc4Cl)c(OC)c3)C(=O)O2)cc1.

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

The InChIKey is ZROPLIILYUYCAN-JAIQZWGSSA-N. The full InChI is InChI=1S/C25H17Cl2NO6/c1-31-17-7-4-15(5-8-17)23-28-20(25(30)34-23)11-14-3-10-21(22(12-14)32-2)33-24(29)18-9-6-16(26)13-19(18)27/h3-13H,1-2H3/b20-11-.

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

[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 498.32 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126202595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).