2,6-ditert-butyl-4-[4-[2-[2-[2-(ethylamino)ethyl]-4-methylphenoxy]ethyl]-1,3-oxazol-2-yl]phenol

C30H42N2O3 — CID 139893607

About 2,6-ditert-butyl-4-[4-[2-[2-[2-(ethylamino)ethyl]-4-methylphenoxy]ethyl]-1,3-oxazol-2-yl]phenol

2,6-ditert-butyl-4-[4-[2-[2-[2-(ethylamino)ethyl]-4-methylphenoxy]ethyl]-1,3-oxazol-2-yl]phenol (PubChem CID 139893607) has the molecular formula C30H42N2O3 and a molecular weight of 478.68 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[4-[2-[2-[2-(ethylamino)ethyl]-4-methylphenoxy]ethyl]-1,3-oxazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[4-[2-[2-[2-(ethylamino)ethyl]-4-methylphenoxy]ethyl]-1,3-oxazol-2-yl]phenol
• PubChem CID: 139893607
• Molecular Formula: C30H42N2O3
• Molecular Weight: 478.68 g/mol
• Exact Mass: 478.32
• IUPAC Name: 2,6-ditert-butyl-4-[4-[2-[2-[2-(ethylamino)ethyl]-4-methylphenoxy]ethyl]-1,3-oxazol-2-yl]phenol
• SMILES: CCNCCc1cc(C)ccc1OCCc1coc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1
• InChI: InChI=1S/C30H42N2O3/c1-9-31-14-12-21-16-20(2)10-11-26(21)34-15-13-23-19-35-28(32-23)22-17-24(29(3,4)5)27(33)25(18-22)30(6,7)8/h10-11,16-19,31,33H,9,12-15H2,1-8H3
• InChIKey: GNFVQHYAQHBSBY-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 67.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.68
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[4-[2-[2-[2-(ethylamino)ethyl]-4-methylphenoxy]ethyl]-1,3-oxazol-2-yl]phenol?

The IUPAC name of 2,6-ditert-butyl-4-[4-[2-[2-[2-(ethylamino)ethyl]-4-methylphenoxy]ethyl]-1,3-oxazol-2-yl]phenol (CID 139893607) is 2,6-ditert-butyl-4-[4-[2-[2-[2-(ethylamino)ethyl]-4-methylphenoxy]ethyl]-1,3-oxazol-2-yl]phenol.

What is the SMILES notation for 2,6-ditert-butyl-4-[4-[2-[2-[2-(ethylamino)ethyl]-4-methylphenoxy]ethyl]-1,3-oxazol-2-yl]phenol?

The canonical SMILES for 2,6-ditert-butyl-4-[4-[2-[2-[2-(ethylamino)ethyl]-4-methylphenoxy]ethyl]-1,3-oxazol-2-yl]phenol is CCNCCc1cc(C)ccc1OCCc1coc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1.

What is the InChIKey of 2,6-ditert-butyl-4-[4-[2-[2-[2-(ethylamino)ethyl]-4-methylphenoxy]ethyl]-1,3-oxazol-2-yl]phenol?

The InChIKey is GNFVQHYAQHBSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O3/c1-9-31-14-12-21-16-20(2)10-11-26(21)34-15-13-23-19-35-28(32-23)22-17-24(29(3,4)5)27(33)25(18-22)30(6,7)8/h10-11,16-19,31,33H,9,12-15H2,1-8H3.

What are the key properties of 2,6-ditert-butyl-4-[4-[2-[2-[2-(ethylamino)ethyl]-4-methylphenoxy]ethyl]-1,3-oxazol-2-yl]phenol?

2,6-ditert-butyl-4-[4-[2-[2-[2-(ethylamino)ethyl]-4-methylphenoxy]ethyl]-1,3-oxazol-2-yl]phenol has a molecular weight of 478.68 g/mol, XLogP of 6.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-ditert-butyl-4-[4-[2-[2-[2-(ethylamino)ethyl]-4-methylphenoxy]ethyl]-1,3-oxazol-2-yl]phenol is sourced from PubChem (CID 139893607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).