7-[2-(2H-benzotriazol-5-yl)ethynyl]-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-1,2-benzoxazole

C76H55F6N11O3 — CID 158352059

About 7-[2-(2H-benzotriazol-5-yl)ethynyl]-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-1,2-benzoxazole

7-[2-(2H-benzotriazol-5-yl)ethynyl]-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-1,2-benzoxazole (PubChem CID 158352059) has the molecular formula C76H55F6N11O3 and a molecular weight of 1284.34 g/mol. Its IUPAC name is 7-[2-(2H-benzotriazol-5-yl)ethynyl]-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-1,2-benzoxazole.

Molecular Properties

• Compound Name: 7-[2-(2H-benzotriazol-5-yl)ethynyl]-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-1,2-benzoxazole
• PubChem CID: 158352059
• Molecular Formula: C76H55F6N11O3
• Molecular Weight: 1284.34 g/mol
• Exact Mass: 1283.44
• IUPAC Name: 7-[2-(2H-benzotriazol-5-yl)ethynyl]-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-1,2-benzoxazole
• SMILES: Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1ccc2n[nH]nc2c1.Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cnc2ccccn12.Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cnc2cnccn12
• InChI: InChI=1S/C26H19F2N3O.2C25H18F2N4O/c1-17-9-11-22-23(15-18-6-5-7-19(14-18)26(2,27)28)30-32-25(22)21(17)12-10-20-16-29-24-8-3-4-13-31(20)24;1-15-6-9-20-22(14-17-4-3-5-18(12-17)25(2,26)27)30-32-24(20)19(15)10-7-16-8-11-21-23(13-16)29-31-28-21;1-16-6-8-21-22(13-17-4-3-5-18(12-17)25(2,26)27)30-32-24(21)20(16)9-7-19-14-29-23-15-28-10-11-31(19)23/h3-9,11,13-14,16H,15H2,1-2H3;3-6,8-9,11-13H,14H2,1-2H3,(H,28,29,31);3-6,8,10-12,14-15H,13H2,1-2H3
• InChIKey: GSLAURHUYKPDGK-UHFFFAOYSA-N
• XLogP: 16.68
• TPSA: 167.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1284.34
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2H-benzotriazol-5-yl)ethynyl]-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-1,2-benzoxazole?

The IUPAC name of 7-[2-(2H-benzotriazol-5-yl)ethynyl]-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-1,2-benzoxazole (CID 158352059) is 7-[2-(2H-benzotriazol-5-yl)ethynyl]-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-1,2-benzoxazole.

What is the SMILES notation for 7-[2-(2H-benzotriazol-5-yl)ethynyl]-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-1,2-benzoxazole?

The canonical SMILES for 7-[2-(2H-benzotriazol-5-yl)ethynyl]-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-1,2-benzoxazole is Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1ccc2n[nH]nc2c1.Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cnc2ccccn12.Cc1ccc2c(Cc3cccc(C(C)(F)F)c3)noc2c1C#Cc1cnc2cnccn12.

What is the InChIKey of 7-[2-(2H-benzotriazol-5-yl)ethynyl]-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-1,2-benzoxazole?

The InChIKey is GSLAURHUYKPDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N3O.2C25H18F2N4O/c1-17-9-11-22-23(15-18-6-5-7-19(14-18)26(2,27)28)30-32-25(22)21(17)12-10-20-16-29-24-8-3-4-13-31(20)24;1-15-6-9-20-22(14-17-4-3-5-18(12-17)25(2,26)27)30-32-24(20)19(15)10-7-16-8-11-21-23(13-16)29-31-28-21;1-16-6-8-21-22(13-17-4-3-5-18(12-17)25(2,26)27)30-32-24(21)20(16)9-7-19-14-29-23-15-28-10-11-31(19)23/h3-9,11,13-14,16H,15H2,1-2H3;3-6,8-9,11-13H,14H2,1-2H3,(H,28,29,31);3-6,8,10-12,14-15H,13H2,1-2H3.

What are the key properties of 7-[2-(2H-benzotriazol-5-yl)ethynyl]-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-1,2-benzoxazole?

7-[2-(2H-benzotriazol-5-yl)ethynyl]-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-1,2-benzoxazole has a molecular weight of 1284.34 g/mol, XLogP of 16.68, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(2H-benzotriazol-5-yl)ethynyl]-3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-1,2-benzoxazole is sourced from PubChem (CID 158352059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).