2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-propoxybenzene

C31H33F9O3 — CID 122503828

About 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-propoxybenzene

2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-propoxybenzene (PubChem CID 122503828) has the molecular formula C31H33F9O3 and a molecular weight of 624.58 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-propoxybenzene.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-propoxybenzene
• PubChem CID: 122503828
• Molecular Formula: C31H33F9O3
• Molecular Weight: 624.58 g/mol
• Exact Mass: 624.23
• IUPAC Name: 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-propoxybenzene
• SMILES: CCCOc1cc(F)c(C2CCC(/C=C/C3CCC(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)CC3)CC2)c(F)c1
• InChI: InChI=1S/C31H33F9O3/c1-2-13-41-22-14-24(32)28(25(33)15-22)20-9-5-18(6-10-20)3-4-19-7-11-21(12-8-19)30(36,37)42-23-16-26(34)29(27(35)17-23)43-31(38,39)40/h3-4,14-21H,2,5-13H2,1H3/b4-3+
• InChIKey: DACZOTDINRXCCW-ONEGZZNKSA-N
• XLogP: 10.24
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.58
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-propoxybenzene?

The IUPAC name of 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-propoxybenzene (CID 122503828) is 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-propoxybenzene.

What is the SMILES notation for 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-propoxybenzene?

The canonical SMILES for 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-propoxybenzene is CCCOc1cc(F)c(C2CCC(/C=C/C3CCC(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)CC3)CC2)c(F)c1.

What is the InChIKey of 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-propoxybenzene?

The InChIKey is DACZOTDINRXCCW-ONEGZZNKSA-N. The full InChI is InChI=1S/C31H33F9O3/c1-2-13-41-22-14-24(32)28(25(33)15-22)20-9-5-18(6-10-20)3-4-19-7-11-21(12-8-19)30(36,37)42-23-16-26(34)29(27(35)17-23)43-31(38,39)40/h3-4,14-21H,2,5-13H2,1H3/b4-3+.

What are the key properties of 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-propoxybenzene?

2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-propoxybenzene has a molecular weight of 624.58 g/mol, XLogP of 10.24, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-propoxybenzene is sourced from PubChem (CID 122503828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).