2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-5-[2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole

C33H20F6N2O4 — CID 100919145

About 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-5-[2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole

2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-5-[2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole (PubChem CID 100919145) has the molecular formula C33H20F6N2O4 and a molecular weight of 622.52 g/mol. Its IUPAC name is 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-5-[2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-5-[2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole
• PubChem CID: 100919145
• Molecular Formula: C33H20F6N2O4
• Molecular Weight: 622.52 g/mol
• Exact Mass: 622.13
• IUPAC Name: 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-5-[2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole
• SMILES: FC(F)(F)C(c1ccc2oc(Oc3ccc4c(c3)CC4)nc2c1)(c1ccc2oc(Oc3ccc4c(c3)CC4)nc2c1)C(F)(F)F
• InChI: InChI=1S/C33H20F6N2O4/c34-32(35,36)31(33(37,38)39,21-7-11-27-25(15-21)40-29(44-27)42-23-9-5-17-1-3-19(17)13-23)22-8-12-28-26(16-22)41-30(45-28)43-24-10-6-18-2-4-20(18)14-24/h5-16H,1-4H2
• InChIKey: BGDAMXDEXRCNQQ-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 70.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.52
LogP ≤ 5	9.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-5-[2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole?

The IUPAC name of 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-5-[2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole (CID 100919145) is 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-5-[2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-5-[2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole?

The canonical SMILES for 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-5-[2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole is FC(F)(F)C(c1ccc2oc(Oc3ccc4c(c3)CC4)nc2c1)(c1ccc2oc(Oc3ccc4c(c3)CC4)nc2c1)C(F)(F)F.

What is the InChIKey of 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-5-[2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole?

The InChIKey is BGDAMXDEXRCNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20F6N2O4/c34-32(35,36)31(33(37,38)39,21-7-11-27-25(15-21)40-29(44-27)42-23-9-5-17-1-3-19(17)13-23)22-8-12-28-26(16-22)41-30(45-28)43-24-10-6-18-2-4-20(18)14-24/h5-16H,1-4H2.

What are the key properties of 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-5-[2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole?

2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-5-[2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole has a molecular weight of 622.52 g/mol, XLogP of 9.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-5-[2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)-1,3-benzoxazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 100919145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).