[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-(5-but-3-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate

C28H28F6O5 — CID 122577177

About [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-(5-but-3-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate

[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-(5-but-3-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate (PubChem CID 122577177) has the molecular formula C28H28F6O5 and a molecular weight of 558.52 g/mol. Its IUPAC name is [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-(5-but-3-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-(5-but-3-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
• PubChem CID: 122577177
• Molecular Formula: C28H28F6O5
• Molecular Weight: 558.52 g/mol
• Exact Mass: 558.18
• IUPAC Name: [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-(5-but-3-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
• SMILES: C=CCCC1COC(C2CCC(C(=O)Oc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)OC1
• InChI: InChI=1S/C28H28F6O5/c1-2-3-4-16-14-36-27(37-15-16)18-7-5-17(6-8-18)26(35)38-19-9-10-21(22(29)11-19)28(33,34)39-20-12-23(30)25(32)24(31)13-20/h2,9-13,16-18,27H,1,3-8,14-15H2
• InChIKey: HLOKTCCIBMBZHE-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.52
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-(5-but-3-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate?

The IUPAC name of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-(5-but-3-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate (CID 122577177) is [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-(5-but-3-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate.

What is the SMILES notation for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-(5-but-3-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate?

The canonical SMILES for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-(5-but-3-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate is C=CCCC1COC(C2CCC(C(=O)Oc3ccc(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)CC2)OC1.

What is the InChIKey of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-(5-but-3-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate?

The InChIKey is HLOKTCCIBMBZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6O5/c1-2-3-4-16-14-36-27(37-15-16)18-7-5-17(6-8-18)26(35)38-19-9-10-21(22(29)11-19)28(33,34)39-20-12-23(30)25(32)24(31)13-20/h2,9-13,16-18,27H,1,3-8,14-15H2.

What are the key properties of [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-(5-but-3-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate?

[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-(5-but-3-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate has a molecular weight of 558.52 g/mol, XLogP of 7.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-(5-but-3-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 122577177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).