4-(4-methoxyphenyl)-3-[4-[4-(4-methoxyphenyl)-5-oxido-2-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-2-phenyl-1,3-oxazol-3-ium-5-olate

C38H28N2O6 — CID 177472028

About 4-(4-methoxyphenyl)-3-[4-[4-(4-methoxyphenyl)-5-oxido-2-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-2-phenyl-1,3-oxazol-3-ium-5-olate

4-(4-methoxyphenyl)-3-[4-[4-(4-methoxyphenyl)-5-oxido-2-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-2-phenyl-1,3-oxazol-3-ium-5-olate (PubChem CID 177472028) has the molecular formula C38H28N2O6 and a molecular weight of 608.65 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-[4-[4-(4-methoxyphenyl)-5-oxido-2-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-2-phenyl-1,3-oxazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-(4-methoxyphenyl)-3-[4-[4-(4-methoxyphenyl)-5-oxido-2-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-2-phenyl-1,3-oxazol-3-ium-5-olate
• PubChem CID: 177472028
• Molecular Formula: C38H28N2O6
• Molecular Weight: 608.65 g/mol
• Exact Mass: 608.19
• IUPAC Name: 4-(4-methoxyphenyl)-3-[4-[4-(4-methoxyphenyl)-5-oxido-2-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-2-phenyl-1,3-oxazol-3-ium-5-olate
• SMILES: COc1ccc(-c2c([O-])oc(-c3ccccc3)[n+]2-c2ccc(-[n+]3c(-c4ccccc4)oc([O-])c3-c3ccc(OC)cc3)cc2)cc1
• InChI: InChI=1S/C38H28N2O6/c1-43-31-21-13-25(14-22-31)33-37(41)45-35(27-9-5-3-6-10-27)39(33)29-17-19-30(20-18-29)40-34(26-15-23-32(44-2)24-16-26)38(42)46-36(40)28-11-7-4-8-12-28/h3-24H,1-2H3
• InChIKey: FXYJEOBLHGUAEC-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 98.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.65
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3-[4-[4-(4-methoxyphenyl)-5-oxido-2-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-2-phenyl-1,3-oxazol-3-ium-5-olate?

The IUPAC name of 4-(4-methoxyphenyl)-3-[4-[4-(4-methoxyphenyl)-5-oxido-2-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-2-phenyl-1,3-oxazol-3-ium-5-olate (CID 177472028) is 4-(4-methoxyphenyl)-3-[4-[4-(4-methoxyphenyl)-5-oxido-2-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-2-phenyl-1,3-oxazol-3-ium-5-olate.

What is the SMILES notation for 4-(4-methoxyphenyl)-3-[4-[4-(4-methoxyphenyl)-5-oxido-2-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-2-phenyl-1,3-oxazol-3-ium-5-olate?

The canonical SMILES for 4-(4-methoxyphenyl)-3-[4-[4-(4-methoxyphenyl)-5-oxido-2-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-2-phenyl-1,3-oxazol-3-ium-5-olate is COc1ccc(-c2c([O-])oc(-c3ccccc3)[n+]2-c2ccc(-[n+]3c(-c4ccccc4)oc([O-])c3-c3ccc(OC)cc3)cc2)cc1.

What is the InChIKey of 4-(4-methoxyphenyl)-3-[4-[4-(4-methoxyphenyl)-5-oxido-2-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-2-phenyl-1,3-oxazol-3-ium-5-olate?

The InChIKey is FXYJEOBLHGUAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2O6/c1-43-31-21-13-25(14-22-31)33-37(41)45-35(27-9-5-3-6-10-27)39(33)29-17-19-30(20-18-29)40-34(26-15-23-32(44-2)24-16-26)38(42)46-36(40)28-11-7-4-8-12-28/h3-24H,1-2H3.

What are the key properties of 4-(4-methoxyphenyl)-3-[4-[4-(4-methoxyphenyl)-5-oxido-2-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-2-phenyl-1,3-oxazol-3-ium-5-olate?

4-(4-methoxyphenyl)-3-[4-[4-(4-methoxyphenyl)-5-oxido-2-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-2-phenyl-1,3-oxazol-3-ium-5-olate has a molecular weight of 608.65 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxyphenyl)-3-[4-[4-(4-methoxyphenyl)-5-oxido-2-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-2-phenyl-1,3-oxazol-3-ium-5-olate is sourced from PubChem (CID 177472028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).