2-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene

C39H45F7O — CID 59328390

About 2-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene

2-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene (PubChem CID 59328390) has the molecular formula C39H45F7O and a molecular weight of 662.77 g/mol. Its IUPAC name is 2-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

• Compound Name: 2-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
• PubChem CID: 59328390
• Molecular Formula: C39H45F7O
• Molecular Weight: 662.77 g/mol
• Exact Mass: 662.34
• IUPAC Name: 2-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
• SMILES: CCCCCC1CCC(C2CCC(c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(CCC)c(F)c5)c(F)c4)c(F)c3)CC2)CC1
• InChI: InChI=1S/C39H45F7O/c1-3-5-6-8-24-9-11-25(12-10-24)26-13-15-27(16-14-26)28-19-36(43)38(37(44)20-28)39(45,46)47-30-17-18-31(35(42)23-30)29-21-33(40)32(7-4-2)34(41)22-29/h17-27H,3-16H2,1-2H3
• InChIKey: CJNAIKWHOWGKAX-UHFFFAOYSA-N
• XLogP: 12.79
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.77
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?

The IUPAC name of 2-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene (CID 59328390) is 2-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene.

What is the SMILES notation for 2-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?

The canonical SMILES for 2-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene is CCCCCC1CCC(C2CCC(c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(CCC)c(F)c5)c(F)c4)c(F)c3)CC2)CC1.

What is the InChIKey of 2-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?

The InChIKey is CJNAIKWHOWGKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F7O/c1-3-5-6-8-24-9-11-25(12-10-24)26-13-15-27(16-14-26)28-19-36(43)38(37(44)20-28)39(45,46)47-30-17-18-31(35(42)23-30)29-21-33(40)32(7-4-2)34(41)22-29/h17-27H,3-16H2,1-2H3.

What are the key properties of 2-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene?

2-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene has a molecular weight of 662.77 g/mol, XLogP of 12.79, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3,5-difluoro-4-propylphenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-pentylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 59328390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).