[2,3,5,6-tetrafluoro-4-[4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate

C54H70F4O10 — CID 162105577

About [2,3,5,6-tetrafluoro-4-[4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate

[2,3,5,6-tetrafluoro-4-[4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate (PubChem CID 162105577) has the molecular formula C54H70F4O10 and a molecular weight of 955.14 g/mol. Its IUPAC name is [2,3,5,6-tetrafluoro-4-[4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate.

Molecular Properties

• Compound Name: [2,3,5,6-tetrafluoro-4-[4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate
• PubChem CID: 162105577
• Molecular Formula: C54H70F4O10
• Molecular Weight: 955.14 g/mol
• Exact Mass: 954.49
• IUPAC Name: [2,3,5,6-tetrafluoro-4-[4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate
• SMILES: C=C(C)C(=O)OCCCCCCCCCCCCCOc1ccc(C(=O)Oc2c(F)c(F)c(OC(=O)c3ccc(OCCCCCCCCCCCCCOC(=O)C(=C)C)cc3)c(F)c2F)cc1
• InChI: InChI=1S/C54H70F4O10/c1-39(2)51(59)65-37-25-21-17-13-9-5-7-11-15-19-23-35-63-43-31-27-41(28-32-43)53(61)67-49-45(55)47(57)50(48(58)46(49)56)68-54(62)42-29-33-44(34-30-42)64-36-24-20-16-12-8-6-10-14-18-22-26-38-66-52(60)40(3)4/h27-34H,1,3,5-26,35-38H2,2,4H3
• InChIKey: DZZHOUDFIRUZCA-UHFFFAOYSA-N
• XLogP: 14.26
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.14
LogP ≤ 5	14.26
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-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate?

The IUPAC name of [2,3,5,6-tetrafluoro-4-[4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate (CID 162105577) is [2,3,5,6-tetrafluoro-4-[4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate.

What is the SMILES notation for [2,3,5,6-tetrafluoro-4-[4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate?

The canonical SMILES for [2,3,5,6-tetrafluoro-4-[4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate is C=C(C)C(=O)OCCCCCCCCCCCCCOc1ccc(C(=O)Oc2c(F)c(F)c(OC(=O)c3ccc(OCCCCCCCCCCCCCOC(=O)C(=C)C)cc3)c(F)c2F)cc1.

What is the InChIKey of [2,3,5,6-tetrafluoro-4-[4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate?

The InChIKey is DZZHOUDFIRUZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H70F4O10/c1-39(2)51(59)65-37-25-21-17-13-9-5-7-11-15-19-23-35-63-43-31-27-41(28-32-43)53(61)67-49-45(55)47(57)50(48(58)46(49)56)68-54(62)42-29-33-44(34-30-42)64-36-24-20-16-12-8-6-10-14-18-22-26-38-66-52(60)40(3)4/h27-34H,1,3,5-26,35-38H2,2,4H3.

What are the key properties of [2,3,5,6-tetrafluoro-4-[4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate?

[2,3,5,6-tetrafluoro-4-[4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate has a molecular weight of 955.14 g/mol, XLogP of 14.26, 36 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-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate is sourced from PubChem (CID 162105577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).