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

C37H36F4O10 — CID 159742028

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

[2,3,5,6-tetrafluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate (PubChem CID 159742028) has the molecular formula C37H36F4O10 and a molecular weight of 716.68 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate.

Molecular Properties

• Compound Name: [2,3,5,6-tetrafluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
• PubChem CID: 159742028
• Molecular Formula: C37H36F4O10
• Molecular Weight: 716.68 g/mol
• Exact Mass: 716.22
• IUPAC Name: [2,3,5,6-tetrafluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
• SMILES: C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2c(F)c(F)c(OC(=O)c3ccc(OCCCOC(=O)C(=C)C)cc3)c(F)c2F)cc1
• InChI: InChI=1S/C37H36F4O10/c1-22(2)34(42)48-19-8-6-5-7-18-46-26-14-10-24(11-15-26)36(44)50-32-28(38)30(40)33(31(41)29(32)39)51-37(45)25-12-16-27(17-13-25)47-20-9-21-49-35(43)23(3)4/h10-17H,1,3,5-9,18-21H2,2,4H3
• InChIKey: BYHUBXXMRGAUJV-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.68
LogP ≤ 5	7.63
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-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate?

The IUPAC name of [2,3,5,6-tetrafluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate (CID 159742028) is [2,3,5,6-tetrafluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate.

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

The canonical SMILES for [2,3,5,6-tetrafluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate is C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2c(F)c(F)c(OC(=O)c3ccc(OCCCOC(=O)C(=C)C)cc3)c(F)c2F)cc1.

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

The InChIKey is BYHUBXXMRGAUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F4O10/c1-22(2)34(42)48-19-8-6-5-7-18-46-26-14-10-24(11-15-26)36(44)50-32-28(38)30(40)33(31(41)29(32)39)51-37(45)25-12-16-27(17-13-25)47-20-9-21-49-35(43)23(3)4/h10-17H,1,3,5-9,18-21H2,2,4H3.

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

[2,3,5,6-tetrafluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate has a molecular weight of 716.68 g/mol, XLogP of 7.63, 19 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-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate is sourced from PubChem (CID 159742028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).