2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]cyclohexyl]benzene

C37H30F10O2 — CID 59327990

About 2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]cyclohexyl]benzene

2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]cyclohexyl]benzene (PubChem CID 59327990) has the molecular formula C37H30F10O2 and a molecular weight of 696.63 g/mol. Its IUPAC name is 2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]cyclohexyl]benzene.

Molecular Properties

• Compound Name: 2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
• PubChem CID: 59327990
• Molecular Formula: C37H30F10O2
• Molecular Weight: 696.63 g/mol
• Exact Mass: 696.21
• IUPAC Name: 2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]cyclohexyl]benzene
• SMILES: C/C=C/CCC1CCC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(OC(F)(F)F)c(F)c5)c(F)c4)cc3)c(F)c2)CC1
• InChI: InChI=1S/C37H30F10O2/c1-2-3-4-5-21-6-8-23(9-7-21)25-17-30(39)34(31(40)18-25)36(43,44)48-27-13-10-22(11-14-27)24-12-15-28(29(38)16-24)26-19-32(41)35(33(42)20-26)49-37(45,46)47/h2-3,10-21,23H,4-9H2,1H3/b3-2+
• InChIKey: CRLQUKPTCTWFME-NSCUHMNNSA-N
• XLogP: 12.37
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.63
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]cyclohexyl]benzene?

The IUPAC name of 2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]cyclohexyl]benzene (CID 59327990) is 2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]cyclohexyl]benzene.

What is the SMILES notation for 2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]cyclohexyl]benzene?

The canonical SMILES for 2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]cyclohexyl]benzene is C/C=C/CCC1CCC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(OC(F)(F)F)c(F)c5)c(F)c4)cc3)c(F)c2)CC1.

What is the InChIKey of 2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]cyclohexyl]benzene?

The InChIKey is CRLQUKPTCTWFME-NSCUHMNNSA-N. The full InChI is InChI=1S/C37H30F10O2/c1-2-3-4-5-21-6-8-23(9-7-21)25-17-30(39)34(31(40)18-25)36(43,44)48-27-13-10-22(11-14-27)24-12-15-28(29(38)16-24)26-19-32(41)35(33(42)20-26)49-37(45,46)47/h2-3,10-21,23H,4-9H2,1H3/b3-2+.

What are the key properties of 2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]cyclohexyl]benzene?

2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]cyclohexyl]benzene has a molecular weight of 696.63 g/mol, XLogP of 12.37, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-[4-[(E)-pent-3-enyl]cyclohexyl]benzene is sourced from PubChem (CID 59327990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).