4-[6-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hexyl]-1,3-oxazolidine-2,5-dione

C27H30N2O6 — CID 21224448

About 4-[6-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hexyl]-1,3-oxazolidine-2,5-dione

4-[6-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hexyl]-1,3-oxazolidine-2,5-dione (PubChem CID 21224448) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-[6-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hexyl]-1,3-oxazolidine-2,5-dione.

Molecular Properties

• Compound Name: 4-[6-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hexyl]-1,3-oxazolidine-2,5-dione
• PubChem CID: 21224448
• Molecular Formula: C27H30N2O6
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.21
• IUPAC Name: 4-[6-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hexyl]-1,3-oxazolidine-2,5-dione
• SMILES: COc1cc(CCCCCCC2NC(=O)OC2=O)ccc1OCc1nc(-c2ccccc2)oc1C
• InChI: InChI=1S/C27H30N2O6/c1-18-22(28-25(34-18)20-11-7-5-8-12-20)17-33-23-15-14-19(16-24(23)32-2)10-6-3-4-9-13-21-26(30)35-27(31)29-21/h5,7-8,11-12,14-16,21H,3-4,6,9-10,13,17H2,1-2H3,(H,29,31)
• InChIKey: ZFUDYCYOMUHRJT-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 99.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hexyl]-1,3-oxazolidine-2,5-dione?

The IUPAC name of 4-[6-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hexyl]-1,3-oxazolidine-2,5-dione (CID 21224448) is 4-[6-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hexyl]-1,3-oxazolidine-2,5-dione.

What is the SMILES notation for 4-[6-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hexyl]-1,3-oxazolidine-2,5-dione?

The canonical SMILES for 4-[6-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hexyl]-1,3-oxazolidine-2,5-dione is COc1cc(CCCCCCC2NC(=O)OC2=O)ccc1OCc1nc(-c2ccccc2)oc1C.

What is the InChIKey of 4-[6-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hexyl]-1,3-oxazolidine-2,5-dione?

The InChIKey is ZFUDYCYOMUHRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-18-22(28-25(34-18)20-11-7-5-8-12-20)17-33-23-15-14-19(16-24(23)32-2)10-6-3-4-9-13-21-26(30)35-27(31)29-21/h5,7-8,11-12,14-16,21H,3-4,6,9-10,13,17H2,1-2H3,(H,29,31).

What are the key properties of 4-[6-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hexyl]-1,3-oxazolidine-2,5-dione?

4-[6-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hexyl]-1,3-oxazolidine-2,5-dione has a molecular weight of 478.55 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[3-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hexyl]-1,3-oxazolidine-2,5-dione is sourced from PubChem (CID 21224448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).