5-[4-[(E)-1,1-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene

C32H38F6O — CID 21353276

About 5-[4-[(E)-1,1-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene

5-[4-[(E)-1,1-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene (PubChem CID 21353276) has the molecular formula C32H38F6O and a molecular weight of 552.64 g/mol. Its IUPAC name is 5-[4-[(E)-1,1-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene.

Molecular Properties

• Compound Name: 5-[4-[(E)-1,1-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
• PubChem CID: 21353276
• Molecular Formula: C32H38F6O
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.28
• IUPAC Name: 5-[4-[(E)-1,1-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
• SMILES: CCCCCC1CCC(C2CCC(/C=C/C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)CC2)CC1
• InChI: InChI=1S/C32H38F6O/c1-2-3-4-5-21-6-10-23(11-7-21)24-12-8-22(9-13-24)16-17-32(37,38)39-26-14-15-27(28(33)20-26)25-18-29(34)31(36)30(35)19-25/h14-24H,2-13H2,1H3/b17-16+
• InChIKey: PWNXYTHACOLNOZ-WUKNDPDISA-N
• XLogP: 10.63
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-1,1-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene?

The IUPAC name of 5-[4-[(E)-1,1-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene (CID 21353276) is 5-[4-[(E)-1,1-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene.

What is the SMILES notation for 5-[4-[(E)-1,1-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene?

The canonical SMILES for 5-[4-[(E)-1,1-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene is CCCCCC1CCC(C2CCC(/C=C/C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)CC2)CC1.

What is the InChIKey of 5-[4-[(E)-1,1-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene?

The InChIKey is PWNXYTHACOLNOZ-WUKNDPDISA-N. The full InChI is InChI=1S/C32H38F6O/c1-2-3-4-5-21-6-10-23(11-7-21)24-12-8-22(9-13-24)16-17-32(37,38)39-26-14-15-27(28(33)20-26)25-18-29(34)31(36)30(35)19-25/h14-24H,2-13H2,1H3/b17-16+.

What are the key properties of 5-[4-[(E)-1,1-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene?

5-[4-[(E)-1,1-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene has a molecular weight of 552.64 g/mol, XLogP of 10.63, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(E)-1,1-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]prop-2-enoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 21353276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).