[3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate

C52H69FO10 — CID 157155566

About [3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate

[3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate (PubChem CID 157155566) has the molecular formula C52H69FO10 and a molecular weight of 873.11 g/mol. Its IUPAC name is [3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate.

Molecular Properties

• Compound Name: [3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
• PubChem CID: 157155566
• Molecular Formula: C52H69FO10
• Molecular Weight: 873.11 g/mol
• Exact Mass: 872.49
• IUPAC Name: [3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
• SMILES: C=C(C)C(=O)OCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCCCOC(=O)C(=C)C)cc3)c(F)c2)cc1
• InChI: InChI=1S/C52H69FO10/c1-40(2)49(54)60-37-23-19-15-11-7-5-9-13-17-21-35-58-44-29-25-42(26-30-44)51(56)62-46-33-34-48(47(53)39-46)63-52(57)43-27-31-45(32-28-43)59-36-22-18-14-10-6-8-12-16-20-24-38-61-50(55)41(3)4/h25-34,39H,1,3,5-24,35-38H2,2,4H3
• InChIKey: WTWIMJYISIEEPW-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.11
LogP ≤ 5	13.06
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-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate?

The IUPAC name of [3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate (CID 157155566) is [3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate.

What is the SMILES notation for [3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate?

The canonical SMILES for [3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate is C=C(C)C(=O)OCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCCCCCCCOC(=O)C(=C)C)cc3)c(F)c2)cc1.

What is the InChIKey of [3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate?

The InChIKey is WTWIMJYISIEEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H69FO10/c1-40(2)49(54)60-37-23-19-15-11-7-5-9-13-17-21-35-58-44-29-25-42(26-30-44)51(56)62-46-33-34-48(47(53)39-46)63-52(57)43-27-31-45(32-28-43)59-36-22-18-14-10-6-8-12-16-20-24-38-61-50(55)41(3)4/h25-34,39H,1,3,5-24,35-38H2,2,4H3.

What are the key properties of [3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate?

[3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate has a molecular weight of 873.11 g/mol, XLogP of 13.06, 34 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate is sourced from PubChem (CID 157155566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).