[4-[4-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate

C37H34F2O10S — CID 59816715

About [4-[4-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate

[4-[4-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate (PubChem CID 59816715) has the molecular formula C37H34F2O10S and a molecular weight of 708.73 g/mol. Its IUPAC name is [4-[4-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate.

Molecular Properties

• Compound Name: [4-[4-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate
• PubChem CID: 59816715
• Molecular Formula: C37H34F2O10S
• Molecular Weight: 708.73 g/mol
• Exact Mass: 708.18
• IUPAC Name: [4-[4-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate
• SMILES: C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc(OCCCC)cc4F)cc3)cc2)c(F)c1
• InChI: InChI=1S/C37H34F2O10S/c1-3-5-20-45-27-12-18-31(33(38)23-27)36(41)48-25-8-14-29(15-9-25)50(43,44)30-16-10-26(11-17-30)49-37(42)32-19-13-28(24-34(32)39)46-21-6-7-22-47-35(40)4-2/h4,8-19,23-24H,2-3,5-7,20-22H2,1H3
• InChIKey: DMAROJRLDZEMPA-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 131.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.73
LogP ≤ 5	7.30
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-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate?

The IUPAC name of [4-[4-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate (CID 59816715) is [4-[4-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate.

What is the SMILES notation for [4-[4-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate?

The canonical SMILES for [4-[4-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc(OCCCC)cc4F)cc3)cc2)c(F)c1.

What is the InChIKey of [4-[4-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate?

The InChIKey is DMAROJRLDZEMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2O10S/c1-3-5-20-45-27-12-18-31(33(38)23-27)36(41)48-25-8-14-29(15-9-25)50(43,44)30-16-10-26(11-17-30)49-37(42)32-19-13-28(24-34(32)39)46-21-6-7-22-47-35(40)4-2/h4,8-19,23-24H,2-3,5-7,20-22H2,1H3.

What are the key properties of [4-[4-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate?

[4-[4-[2-fluoro-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate has a molecular weight of 708.73 g/mol, XLogP of 7.30, 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-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]sulfonylphenyl] 4-butoxy-2-fluorobenzoate is sourced from PubChem (CID 59816715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).