[2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate

C42H46F4O10 — CID 162261446

About [2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate

[2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate (PubChem CID 162261446) has the molecular formula C42H46F4O10 and a molecular weight of 786.81 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate.

Molecular Properties

• Compound Name: [2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate
• PubChem CID: 162261446
• Molecular Formula: C42H46F4O10
• Molecular Weight: 786.81 g/mol
• Exact Mass: 786.30
• IUPAC Name: [2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate
• SMILES: C=C(C)C(=O)OCCCCCCCOc1ccc(C(=O)Oc2c(F)c(F)c(OC(=O)c3ccc(OCCCCCCCOC(=O)C(=C)C)cc3)c(F)c2F)cc1
• InChI: InChI=1S/C42H46F4O10/c1-27(2)39(47)53-25-13-9-5-7-11-23-51-31-19-15-29(16-20-31)41(49)55-37-33(43)35(45)38(36(46)34(37)44)56-42(50)30-17-21-32(22-18-30)52-24-12-8-6-10-14-26-54-40(48)28(3)4/h15-22H,1,3,5-14,23-26H2,2,4H3
• InChIKey: SXBKMXUNPDQZEF-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.81
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate?

The IUPAC name of [2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate (CID 162261446) is [2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate.

What is the SMILES notation for [2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate?

The canonical SMILES for [2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate is C=C(C)C(=O)OCCCCCCCOc1ccc(C(=O)Oc2c(F)c(F)c(OC(=O)c3ccc(OCCCCCCCOC(=O)C(=C)C)cc3)c(F)c2F)cc1.

What is the InChIKey of [2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate?

The InChIKey is SXBKMXUNPDQZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F4O10/c1-27(2)39(47)53-25-13-9-5-7-11-23-51-31-19-15-29(16-20-31)41(49)55-37-33(43)35(45)38(36(46)34(37)44)56-42(50)30-17-21-32(22-18-30)52-24-12-8-6-10-14-26-54-40(48)28(3)4/h15-22H,1,3,5-14,23-26H2,2,4H3.

What are the key properties of [2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate?

[2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate has a molecular weight of 786.81 g/mol, XLogP of 9.58, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate is sourced from PubChem (CID 162261446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).