3-[5-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxypentyl]-8-[4-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)cyclohexyl]oxyoctan-1-ol

C48H60F6O4 — CID 134273739

About 3-[5-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxypentyl]-8-[4-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)cyclohexyl]oxyoctan-1-ol

3-[5-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxypentyl]-8-[4-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)cyclohexyl]oxyoctan-1-ol (PubChem CID 134273739) has the molecular formula C48H60F6O4 and a molecular weight of 814.99 g/mol. Its IUPAC name is 3-[5-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxypentyl]-8-[4-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)cyclohexyl]oxyoctan-1-ol.

Molecular Properties

• Compound Name: 3-[5-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxypentyl]-8-[4-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)cyclohexyl]oxyoctan-1-ol
• PubChem CID: 134273739
• Molecular Formula: C48H60F6O4
• Molecular Weight: 814.99 g/mol
• Exact Mass: 814.44
• IUPAC Name: 3-[5-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxypentyl]-8-[4-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)cyclohexyl]oxyoctan-1-ol
• SMILES: CCOc1cc2ccc(C3CCC(OCCCCCC(CCO)CCCCCOC4CCC(c5ccc6cc(C)c(F)c(F)c6c5F)CC4)CC3)c(F)c2c(F)c1F
• InChI: InChI=1S/C48H60F6O4/c1-3-56-40-29-35-17-23-39(45(51)42(35)48(54)46(40)52)33-14-20-37(21-15-33)58-27-9-5-7-11-31(24-25-55)10-6-4-8-26-57-36-18-12-32(13-19-36)38-22-16-34-28-30(2)43(49)47(53)41(34)44(38)50/h16-17,22-23,28-29,31-33,36-37,55H,3-15,18-21,24-27H2,1-2H3
• InChIKey: AEEWMKFNTHLSPJ-UHFFFAOYSA-N
• XLogP: 13.44
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.99
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxypentyl]-8-[4-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)cyclohexyl]oxyoctan-1-ol?

The IUPAC name of 3-[5-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxypentyl]-8-[4-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)cyclohexyl]oxyoctan-1-ol (CID 134273739) is 3-[5-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxypentyl]-8-[4-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)cyclohexyl]oxyoctan-1-ol.

What is the SMILES notation for 3-[5-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxypentyl]-8-[4-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)cyclohexyl]oxyoctan-1-ol?

The canonical SMILES for 3-[5-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxypentyl]-8-[4-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)cyclohexyl]oxyoctan-1-ol is CCOc1cc2ccc(C3CCC(OCCCCCC(CCO)CCCCCOC4CCC(c5ccc6cc(C)c(F)c(F)c6c5F)CC4)CC3)c(F)c2c(F)c1F.

What is the InChIKey of 3-[5-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxypentyl]-8-[4-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)cyclohexyl]oxyoctan-1-ol?

The InChIKey is AEEWMKFNTHLSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60F6O4/c1-3-56-40-29-35-17-23-39(45(51)42(35)48(54)46(40)52)33-14-20-37(21-15-33)58-27-9-5-7-11-31(24-25-55)10-6-4-8-26-57-36-18-12-32(13-19-36)38-22-16-34-28-30(2)43(49)47(53)41(34)44(38)50/h16-17,22-23,28-29,31-33,36-37,55H,3-15,18-21,24-27H2,1-2H3.

What are the key properties of 3-[5-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxypentyl]-8-[4-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)cyclohexyl]oxyoctan-1-ol?

3-[5-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxypentyl]-8-[4-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)cyclohexyl]oxyoctan-1-ol has a molecular weight of 814.99 g/mol, XLogP of 13.44, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-(6-ethoxy-1,7,8-trifluoronaphthalen-2-yl)cyclohexyl]oxypentyl]-8-[4-(1,7,8-trifluoro-6-methylnaphthalen-2-yl)cyclohexyl]oxyoctan-1-ol is sourced from PubChem (CID 134273739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).