[4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate

C38H36F2O10S — CID 59816716

About [4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate

[4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate (PubChem CID 59816716) has the molecular formula C38H36F2O10S and a molecular weight of 722.76 g/mol. Its IUPAC name is [4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate.

Molecular Properties

• Compound Name: [4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate
• PubChem CID: 59816716
• Molecular Formula: C38H36F2O10S
• Molecular Weight: 722.76 g/mol
• Exact Mass: 722.20
• IUPAC Name: [4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate
• SMILES: C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc(OCC)cc4F)cc3)cc2)c(F)c1
• InChI: InChI=1S/C38H36F2O10S/c1-4-46-28-13-19-32(34(39)23-28)37(42)49-26-9-15-30(16-10-26)51(44,45)31-17-11-27(12-18-31)50-38(43)33-20-14-29(24-35(33)40)47-21-7-5-6-8-22-48-36(41)25(2)3/h9-20,23-24H,2,4-8,21-22H2,1,3H3
• InChIKey: KRGSPODODRSOFJ-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 131.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.76
LogP ≤ 5	7.69
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 [4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate?

The IUPAC name of [4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate (CID 59816716) is [4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate.

What is the SMILES notation for [4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate?

The canonical SMILES for [4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate is C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc(OCC)cc4F)cc3)cc2)c(F)c1.

What is the InChIKey of [4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate?

The InChIKey is KRGSPODODRSOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F2O10S/c1-4-46-28-13-19-32(34(39)23-28)37(42)49-26-9-15-30(16-10-26)51(44,45)31-17-11-27(12-18-31)50-38(43)33-20-14-29(24-35(33)40)47-21-7-5-6-8-22-48-36(41)25(2)3/h9-20,23-24H,2,4-8,21-22H2,1,3H3.

What are the key properties of [4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate?

[4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate has a molecular weight of 722.76 g/mol, XLogP of 7.69, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-fluoro-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]sulfonylphenyl] 4-ethoxy-2-fluorobenzoate is sourced from PubChem (CID 59816716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).