5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile

C26H22FN3O3 — CID 155943204

About 5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile

5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile (PubChem CID 155943204) has the molecular formula C26H22FN3O3 and a molecular weight of 443.48 g/mol. Its IUPAC name is 5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
• PubChem CID: 155943204
• Molecular Formula: C26H22FN3O3
• Molecular Weight: 443.48 g/mol
• Exact Mass: 443.16
• IUPAC Name: 5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
• SMILES: Cc1ccc(Oc2ccc(CNc3oc(COc4ccc(F)cc4)nc3C#N)cc2)cc1C
• InChI: InChI=1S/C26H22FN3O3/c1-17-3-8-23(13-18(17)2)32-22-9-4-19(5-10-22)15-29-26-24(14-28)30-25(33-26)16-31-21-11-6-20(27)7-12-21/h3-13,29H,15-16H2,1-2H3
• InChIKey: SCYDZWPNGRSTRU-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 80.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.48
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?

The IUPAC name of 5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile (CID 155943204) is 5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile is Cc1ccc(Oc2ccc(CNc3oc(COc4ccc(F)cc4)nc3C#N)cc2)cc1C.

What is the InChIKey of 5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?

The InChIKey is SCYDZWPNGRSTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O3/c1-17-3-8-23(13-18(17)2)32-22-9-4-19(5-10-22)15-29-26-24(14-28)30-25(33-26)16-31-21-11-6-20(27)7-12-21/h3-13,29H,15-16H2,1-2H3.

What are the key properties of 5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?

5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 443.48 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(3,4-dimethylphenoxy)phenyl]methylamino]-2-[(4-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 155943204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).