6-chloro-2-[1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-3,4-dihydro-2H-chromen-4-ol

C23H24ClF3N2O5 — CID 176735384

About 6-chloro-2-[1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-3,4-dihydro-2H-chromen-4-ol

6-chloro-2-[1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-3,4-dihydro-2H-chromen-4-ol (PubChem CID 176735384) has the molecular formula C23H24ClF3N2O5 and a molecular weight of 500.90 g/mol. Its IUPAC name is 6-chloro-2-[1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

• Compound Name: 6-chloro-2-[1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-3,4-dihydro-2H-chromen-4-ol
• PubChem CID: 176735384
• Molecular Formula: C23H24ClF3N2O5
• Molecular Weight: 500.90 g/mol
• Exact Mass: 500.13
• IUPAC Name: 6-chloro-2-[1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-3,4-dihydro-2H-chromen-4-ol
• SMILES: OC1CC(C23CCC(c4nnc(C5CC(OC(F)(F)F)C5)o4)(CC2)OC3)Oc2ccc(Cl)cc21
• InChI: InChI=1S/C23H24ClF3N2O5/c24-13-1-2-17-15(9-13)16(30)10-18(32-17)21-3-5-22(6-4-21,31-11-21)20-29-28-19(33-20)12-7-14(8-12)34-23(25,26)27/h1-2,9,12,14,16,18,30H,3-8,10-11H2
• InChIKey: ZVCFCESYUXEUJV-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 86.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.90
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-3,4-dihydro-2H-chromen-4-ol?

The IUPAC name of 6-chloro-2-[1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-3,4-dihydro-2H-chromen-4-ol (CID 176735384) is 6-chloro-2-[1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-3,4-dihydro-2H-chromen-4-ol.

What is the SMILES notation for 6-chloro-2-[1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-3,4-dihydro-2H-chromen-4-ol?

The canonical SMILES for 6-chloro-2-[1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-3,4-dihydro-2H-chromen-4-ol is OC1CC(C23CCC(c4nnc(C5CC(OC(F)(F)F)C5)o4)(CC2)OC3)Oc2ccc(Cl)cc21.

What is the InChIKey of 6-chloro-2-[1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-3,4-dihydro-2H-chromen-4-ol?

The InChIKey is ZVCFCESYUXEUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N2O5/c24-13-1-2-17-15(9-13)16(30)10-18(32-17)21-3-5-22(6-4-21,31-11-21)20-29-28-19(33-20)12-7-14(8-12)34-23(25,26)27/h1-2,9,12,14,16,18,30H,3-8,10-11H2.

What are the key properties of 6-chloro-2-[1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-3,4-dihydro-2H-chromen-4-ol?

6-chloro-2-[1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 500.90 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[1-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-2-oxabicyclo[2.2.2]octan-4-yl]-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 176735384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).