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

C33H37F9O2 — CID 122502096

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

2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-pentylbenzene (PubChem CID 122502096) has the molecular formula C33H37F9O2 and a molecular weight of 636.64 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-pentylbenzene.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-pentylbenzene
• PubChem CID: 122502096
• Molecular Formula: C33H37F9O2
• Molecular Weight: 636.64 g/mol
• Exact Mass: 636.26
• IUPAC Name: 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-pentylbenzene
• SMILES: CCCCCc1cc(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/C33H37F9O2/c1-2-3-4-5-22-16-26(34)30(27(35)17-22)23-12-8-20(9-13-23)6-7-21-10-14-24(15-11-21)32(38,39)43-25-18-28(36)31(29(37)19-25)44-33(40,41)42/h6-7,16-21,23-24H,2-5,8-15H2,1H3/b7-6+
• InChIKey: XLZMEUAFCBYVJC-VOTSOKGWSA-N
• XLogP: 11.18
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.64
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pentylbenzene?

The IUPAC name of 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-pentylbenzene (CID 122502096) is 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-pentylbenzene.

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-pentylbenzene?

The canonical SMILES for 2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-pentylbenzene is CCCCCc1cc(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-pentylbenzene?

The InChIKey is XLZMEUAFCBYVJC-VOTSOKGWSA-N. The full InChI is InChI=1S/C33H37F9O2/c1-2-3-4-5-22-16-26(34)30(27(35)17-22)23-12-8-20(9-13-23)6-7-21-10-14-24(15-11-21)32(38,39)43-25-18-28(36)31(29(37)19-25)44-33(40,41)42/h6-7,16-21,23-24H,2-5,8-15H2,1H3/b7-6+.

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-pentylbenzene?

2-[4-[(E)-2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]cyclohexyl]ethenyl]cyclohexyl]-1,3-difluoro-5-pentylbenzene has a molecular weight of 636.64 g/mol, XLogP of 11.18, 11 rotatable bonds, 0 hydrogen bond donors, and 2 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-pentylbenzene is sourced from PubChem (CID 122502096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).