[3,5-difluoro-4-[4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoyl]oxyphenyl] 4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoate

C58H80F2O10 — CID 157350087

About [3,5-difluoro-4-[4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoyl]oxyphenyl] 4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoate

[3,5-difluoro-4-[4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoyl]oxyphenyl] 4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoate (PubChem CID 157350087) has the molecular formula C58H80F2O10 and a molecular weight of 975.26 g/mol. Its IUPAC name is [3,5-difluoro-4-[4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoyl]oxyphenyl] 4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoate.

Molecular Properties

• Compound Name: [3,5-difluoro-4-[4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoyl]oxyphenyl] 4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoate
• PubChem CID: 157350087
• Molecular Formula: C58H80F2O10
• Molecular Weight: 975.26 g/mol
• Exact Mass: 974.57
• IUPAC Name: [3,5-difluoro-4-[4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoyl]oxyphenyl] 4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoate
• SMILES: C=C(C)C(=O)OCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2cc(F)c(OC(=O)c3ccc(OCCCCCCCCCCCCCCCOC(=O)C(=C)C)cc3)c(F)c2)cc1
• InChI: InChI=1S/C58H80F2O10/c1-45(2)55(61)67-41-29-25-21-17-13-9-5-7-11-15-19-23-27-39-65-49-35-31-47(32-36-49)57(63)69-51-43-52(59)54(53(60)44-51)70-58(64)48-33-37-50(38-34-48)66-40-28-24-20-16-12-8-6-10-14-18-22-26-30-42-68-56(62)46(3)4/h31-38,43-44H,1,3,5-30,39-42H2,2,4H3
• InChIKey: RNVHJUKWJRDPDX-UHFFFAOYSA-N
• XLogP: 15.54
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.26
LogP ≤ 5	15.54
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-[4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoyl]oxyphenyl] 4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoate?

The IUPAC name of [3,5-difluoro-4-[4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoyl]oxyphenyl] 4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoate (CID 157350087) is [3,5-difluoro-4-[4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoyl]oxyphenyl] 4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoate.

What is the SMILES notation for [3,5-difluoro-4-[4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoyl]oxyphenyl] 4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoate?

The canonical SMILES for [3,5-difluoro-4-[4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoyl]oxyphenyl] 4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoate is C=C(C)C(=O)OCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2cc(F)c(OC(=O)c3ccc(OCCCCCCCCCCCCCCCOC(=O)C(=C)C)cc3)c(F)c2)cc1.

What is the InChIKey of [3,5-difluoro-4-[4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoyl]oxyphenyl] 4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoate?

The InChIKey is RNVHJUKWJRDPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H80F2O10/c1-45(2)55(61)67-41-29-25-21-17-13-9-5-7-11-15-19-23-27-39-65-49-35-31-47(32-36-49)57(63)69-51-43-52(59)54(53(60)44-51)70-58(64)48-33-37-50(38-34-48)66-40-28-24-20-16-12-8-6-10-14-18-22-26-30-42-68-56(62)46(3)4/h31-38,43-44H,1,3,5-30,39-42H2,2,4H3.

What are the key properties of [3,5-difluoro-4-[4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoyl]oxyphenyl] 4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoate?

[3,5-difluoro-4-[4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoyl]oxyphenyl] 4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoate has a molecular weight of 975.26 g/mol, XLogP of 15.54, 40 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-difluoro-4-[4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoyl]oxyphenyl] 4-[15-(2-methylprop-2-enoyloxy)pentadecoxy]benzoate is sourced from PubChem (CID 157350087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).