2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole

C44H28F3N5O — CID 58480069

About 2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole

2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole (PubChem CID 58480069) has the molecular formula C44H28F3N5O and a molecular weight of 699.74 g/mol. Its IUPAC name is 2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
• PubChem CID: 58480069
• Molecular Formula: C44H28F3N5O
• Molecular Weight: 699.74 g/mol
• Exact Mass: 699.22
• IUPAC Name: 2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
• SMILES: Cc1ccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)n2-c2ccc(-c3cc(-c4nc5ccccc5o4)cc(-c4cccc5ncccc45)c3)cc2)cc1
• InChI: InChI=1S/C44H28F3N5O/c1-27-11-13-29(14-12-27)41-50-51-42(30-15-19-34(20-16-30)44(45,46)47)52(41)35-21-17-28(18-22-35)31-24-32(36-6-4-9-38-37(36)7-5-23-48-38)26-33(25-31)43-49-39-8-2-3-10-40(39)53-43/h2-26H,1H3
• InChIKey: WXJASWFHEJTXSZ-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.74
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole?

The IUPAC name of 2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole (CID 58480069) is 2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole is Cc1ccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)n2-c2ccc(-c3cc(-c4nc5ccccc5o4)cc(-c4cccc5ncccc45)c3)cc2)cc1.

What is the InChIKey of 2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole?

The InChIKey is WXJASWFHEJTXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28F3N5O/c1-27-11-13-29(14-12-27)41-50-51-42(30-15-19-34(20-16-30)44(45,46)47)52(41)35-21-17-28(18-22-35)31-24-32(36-6-4-9-38-37(36)7-5-23-48-38)26-33(25-31)43-49-39-8-2-3-10-40(39)53-43/h2-26H,1H3.

What are the key properties of 2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole?

2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole has a molecular weight of 699.74 g/mol, XLogP of 11.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole is sourced from PubChem (CID 58480069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).