[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate

C30H34F8O3 — CID 57162710

About [2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate

[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate (PubChem CID 57162710) has the molecular formula C30H34F8O3 and a molecular weight of 594.58 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate
• PubChem CID: 57162710
• Molecular Formula: C30H34F8O3
• Molecular Weight: 594.58 g/mol
• Exact Mass: 594.24
• IUPAC Name: [2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate
• SMILES: CCCCCCC1CCC(C(=O)Oc2c(F)c(F)c(-c3c(F)c(F)c(OCCCCC)c(F)c3F)c(F)c2F)CC1
• InChI: InChI=1S/C30H34F8O3/c1-3-5-7-8-10-16-11-13-17(14-12-16)30(39)41-29-26(37)22(33)19(23(34)27(29)38)18-20(31)24(35)28(25(36)21(18)32)40-15-9-6-4-2/h16-17H,3-15H2,1-2H3
• InChIKey: ZAPNMFBYTZEMDY-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.58
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate?

The IUPAC name of [2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate (CID 57162710) is [2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate.

What is the SMILES notation for [2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate?

The canonical SMILES for [2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate is CCCCCCC1CCC(C(=O)Oc2c(F)c(F)c(-c3c(F)c(F)c(OCCCCC)c(F)c3F)c(F)c2F)CC1.

What is the InChIKey of [2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate?

The InChIKey is ZAPNMFBYTZEMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F8O3/c1-3-5-7-8-10-16-11-13-17(14-12-16)30(39)41-29-26(37)22(33)19(23(34)27(29)38)18-20(31)24(35)28(25(36)21(18)32)40-15-9-6-4-2/h16-17H,3-15H2,1-2H3.

What are the key properties of [2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate?

[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate has a molecular weight of 594.58 g/mol, XLogP of 9.72, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pentoxyphenyl)phenyl] 4-hexylcyclohexane-1-carboxylate is sourced from PubChem (CID 57162710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).