5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene

C36H40F6O — CID 59328306

About 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene

5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene (PubChem CID 59328306) has the molecular formula C36H40F6O and a molecular weight of 602.70 g/mol. Its IUPAC name is 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene.

Molecular Properties

• Compound Name: 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene
• PubChem CID: 59328306
• Molecular Formula: C36H40F6O
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.30
• IUPAC Name: 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene
• SMILES: CCCCCc1ccc(-c2ccc(C(F)(F)OC3CCC(C4CCC(c5cc(F)c(F)c(F)c5)CC4)CC3)c(F)c2)cc1
• InChI: InChI=1S/C36H40F6O/c1-2-3-4-5-23-6-8-26(9-7-23)28-16-19-31(32(37)20-28)36(41,42)43-30-17-14-25(15-18-30)24-10-12-27(13-11-24)29-21-33(38)35(40)34(39)22-29/h6-9,16,19-22,24-25,27,30H,2-5,10-15,17-18H2,1H3
• InChIKey: OETGLVUFRWHJEP-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.70
LogP ≤ 5	11.24
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'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene?

The IUPAC name of 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene (CID 59328306) is 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene.

What is the SMILES notation for 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene?

The canonical SMILES for 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene is CCCCCc1ccc(-c2ccc(C(F)(F)OC3CCC(C4CCC(c5cc(F)c(F)c(F)c5)CC4)CC3)c(F)c2)cc1.

What is the InChIKey of 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene?

The InChIKey is OETGLVUFRWHJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F6O/c1-2-3-4-5-23-6-8-26(9-7-23)28-16-19-31(32(37)20-28)36(41,42)43-30-17-14-25(15-18-30)24-10-12-27(13-11-24)29-21-33(38)35(40)34(39)22-29/h6-9,16,19-22,24-25,27,30H,2-5,10-15,17-18H2,1H3.

What are the key properties of 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene?

5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene has a molecular weight of 602.70 g/mol, XLogP of 11.24, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[difluoro-[2-fluoro-4-(4-pentylphenyl)phenyl]methoxy]cyclohexyl]cyclohexyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 59328306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).