5-[4-[2-[4-[4-(2-butoxy-1,2-difluoroethenyl)phenyl]cyclohexyl]ethyl]-2-fluorophenyl]-1,2,3-trifluorobenzene

C32H32F6O — CID 123198490

About 5-[4-[2-[4-[4-(2-butoxy-1,2-difluoroethenyl)phenyl]cyclohexyl]ethyl]-2-fluorophenyl]-1,2,3-trifluorobenzene

5-[4-[2-[4-[4-(2-butoxy-1,2-difluoroethenyl)phenyl]cyclohexyl]ethyl]-2-fluorophenyl]-1,2,3-trifluorobenzene (PubChem CID 123198490) has the molecular formula C32H32F6O and a molecular weight of 546.60 g/mol. Its IUPAC name is 5-[4-[2-[4-[4-(2-butoxy-1,2-difluoroethenyl)phenyl]cyclohexyl]ethyl]-2-fluorophenyl]-1,2,3-trifluorobenzene.

Molecular Properties

• Compound Name: 5-[4-[2-[4-[4-(2-butoxy-1,2-difluoroethenyl)phenyl]cyclohexyl]ethyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
• PubChem CID: 123198490
• Molecular Formula: C32H32F6O
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.24
• IUPAC Name: 5-[4-[2-[4-[4-(2-butoxy-1,2-difluoroethenyl)phenyl]cyclohexyl]ethyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
• SMILES: CCCCOC(F)=C(F)c1ccc(C2CCC(CCc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)CC2)cc1
• InChI: InChI=1S/C32H32F6O/c1-2-3-16-39-32(38)30(36)24-13-11-23(12-14-24)22-9-6-20(7-10-22)4-5-21-8-15-26(27(33)17-21)25-18-28(34)31(37)29(35)19-25/h8,11-15,17-20,22H,2-7,9-10,16H2,1H3
• InChIKey: DVKUIAYCUYSEFM-UHFFFAOYSA-N
• XLogP: 10.20
• 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	546.60
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[4-(2-butoxy-1,2-difluoroethenyl)phenyl]cyclohexyl]ethyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?

The IUPAC name of 5-[4-[2-[4-[4-(2-butoxy-1,2-difluoroethenyl)phenyl]cyclohexyl]ethyl]-2-fluorophenyl]-1,2,3-trifluorobenzene (CID 123198490) is 5-[4-[2-[4-[4-(2-butoxy-1,2-difluoroethenyl)phenyl]cyclohexyl]ethyl]-2-fluorophenyl]-1,2,3-trifluorobenzene.

What is the SMILES notation for 5-[4-[2-[4-[4-(2-butoxy-1,2-difluoroethenyl)phenyl]cyclohexyl]ethyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?

The canonical SMILES for 5-[4-[2-[4-[4-(2-butoxy-1,2-difluoroethenyl)phenyl]cyclohexyl]ethyl]-2-fluorophenyl]-1,2,3-trifluorobenzene is CCCCOC(F)=C(F)c1ccc(C2CCC(CCc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)CC2)cc1.

What is the InChIKey of 5-[4-[2-[4-[4-(2-butoxy-1,2-difluoroethenyl)phenyl]cyclohexyl]ethyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?

The InChIKey is DVKUIAYCUYSEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F6O/c1-2-3-16-39-32(38)30(36)24-13-11-23(12-14-24)22-9-6-20(7-10-22)4-5-21-8-15-26(27(33)17-21)25-18-28(34)31(37)29(35)19-25/h8,11-15,17-20,22H,2-7,9-10,16H2,1H3.

What are the key properties of 5-[4-[2-[4-[4-(2-butoxy-1,2-difluoroethenyl)phenyl]cyclohexyl]ethyl]-2-fluorophenyl]-1,2,3-trifluorobenzene?

5-[4-[2-[4-[4-(2-butoxy-1,2-difluoroethenyl)phenyl]cyclohexyl]ethyl]-2-fluorophenyl]-1,2,3-trifluorobenzene has a molecular weight of 546.60 g/mol, XLogP of 10.20, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[4-[4-(2-butoxy-1,2-difluoroethenyl)phenyl]cyclohexyl]ethyl]-2-fluorophenyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 123198490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).