2-[4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenoxy]ethanol;2-[2-[4-[1-(3-bromophenyl)ethenyl]phenoxy]ethoxy]oxane

C38H40Br2N2O6 — CID 161248107

About 2-[4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenoxy]ethanol;2-[2-[4-[1-(3-bromophenyl)ethenyl]phenoxy]ethoxy]oxane

2-[4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenoxy]ethanol;2-[2-[4-[1-(3-bromophenyl)ethenyl]phenoxy]ethoxy]oxane (PubChem CID 161248107) has the molecular formula C38H40Br2N2O6 and a molecular weight of 780.55 g/mol. Its IUPAC name is 2-[4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenoxy]ethanol;2-[2-[4-[1-(3-bromophenyl)ethenyl]phenoxy]ethoxy]oxane.

Molecular Properties

• Compound Name: 2-[4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenoxy]ethanol;2-[2-[4-[1-(3-bromophenyl)ethenyl]phenoxy]ethoxy]oxane
• PubChem CID: 161248107
• Molecular Formula: C38H40Br2N2O6
• Molecular Weight: 780.55 g/mol
• Exact Mass: 778.13
• IUPAC Name: 2-[4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenoxy]ethanol;2-[2-[4-[1-(3-bromophenyl)ethenyl]phenoxy]ethoxy]oxane
• SMILES: C=C(c1ccc(OCCOC2CCCCO2)cc1)c1cccc(Br)c1.NC1=NC(c2ccc(OCCO)cc2)(c2cccc(Br)c2)CO1
• InChI: InChI=1S/C21H23BrO3.C17H17BrN2O3/c1-16(18-5-4-6-19(22)15-18)17-8-10-20(11-9-17)23-13-14-25-21-7-2-3-12-24-21;18-14-3-1-2-13(10-14)17(11-23-16(19)20-17)12-4-6-15(7-5-12)22-9-8-21/h4-6,8-11,15,21H,1-3,7,12-14H2;1-7,10,21H,8-9,11H2,(H2,19,20)
• InChIKey: VAXCUWYJZYWVHA-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 104.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.55
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenoxy]ethanol;2-[2-[4-[1-(3-bromophenyl)ethenyl]phenoxy]ethoxy]oxane?

The IUPAC name of 2-[4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenoxy]ethanol;2-[2-[4-[1-(3-bromophenyl)ethenyl]phenoxy]ethoxy]oxane (CID 161248107) is 2-[4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenoxy]ethanol;2-[2-[4-[1-(3-bromophenyl)ethenyl]phenoxy]ethoxy]oxane.

What is the SMILES notation for 2-[4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenoxy]ethanol;2-[2-[4-[1-(3-bromophenyl)ethenyl]phenoxy]ethoxy]oxane?

The canonical SMILES for 2-[4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenoxy]ethanol;2-[2-[4-[1-(3-bromophenyl)ethenyl]phenoxy]ethoxy]oxane is C=C(c1ccc(OCCOC2CCCCO2)cc1)c1cccc(Br)c1.NC1=NC(c2ccc(OCCO)cc2)(c2cccc(Br)c2)CO1.

What is the InChIKey of 2-[4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenoxy]ethanol;2-[2-[4-[1-(3-bromophenyl)ethenyl]phenoxy]ethoxy]oxane?

The InChIKey is VAXCUWYJZYWVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrO3.C17H17BrN2O3/c1-16(18-5-4-6-19(22)15-18)17-8-10-20(11-9-17)23-13-14-25-21-7-2-3-12-24-21;18-14-3-1-2-13(10-14)17(11-23-16(19)20-17)12-4-6-15(7-5-12)22-9-8-21/h4-6,8-11,15,21H,1-3,7,12-14H2;1-7,10,21H,8-9,11H2,(H2,19,20).

What are the key properties of 2-[4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenoxy]ethanol;2-[2-[4-[1-(3-bromophenyl)ethenyl]phenoxy]ethoxy]oxane?

2-[4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenoxy]ethanol;2-[2-[4-[1-(3-bromophenyl)ethenyl]phenoxy]ethoxy]oxane has a molecular weight of 780.55 g/mol, XLogP of 7.84, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-amino-4-(3-bromophenyl)-5H-1,3-oxazol-4-yl]phenoxy]ethanol;2-[2-[4-[1-(3-bromophenyl)ethenyl]phenoxy]ethoxy]oxane is sourced from PubChem (CID 161248107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).