[2-fluoro-4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoate

C39H41FO11 — CID 134529051

About [2-fluoro-4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoate

[2-fluoro-4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoate (PubChem CID 134529051) has the molecular formula C39H41FO11 and a molecular weight of 704.74 g/mol. Its IUPAC name is [2-fluoro-4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoate.

Molecular Properties

• Compound Name: [2-fluoro-4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
• PubChem CID: 134529051
• Molecular Formula: C39H41FO11
• Molecular Weight: 704.74 g/mol
• Exact Mass: 704.26
• IUPAC Name: [2-fluoro-4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
• SMILES: C=C(C)C(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCOC(=O)C(=C)C)cc3)cc2F)cc1OCCCOC(=O)C(=C)C
• InChI: InChI=1S/C39H41FO11/c1-25(2)36(41)48-19-7-17-46-34-16-12-30(24-35(34)47-18-8-20-49-37(42)26(3)4)39(44)51-33-15-11-29(23-32(33)40)28-9-13-31(14-10-28)45-21-22-50-38(43)27(5)6/h9-16,23-24H,1,3,5,7-8,17-22H2,2,4,6H3
• InChIKey: FBZKMMSRPVAHIF-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.74
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [2-fluoro-4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoate?

The IUPAC name of [2-fluoro-4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoate (CID 134529051) is [2-fluoro-4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoate.

What is the SMILES notation for [2-fluoro-4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoate?

The canonical SMILES for [2-fluoro-4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoate is C=C(C)C(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCOC(=O)C(=C)C)cc3)cc2F)cc1OCCCOC(=O)C(=C)C.

What is the InChIKey of [2-fluoro-4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoate?

The InChIKey is FBZKMMSRPVAHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41FO11/c1-25(2)36(41)48-19-7-17-46-34-16-12-30(24-35(34)47-18-8-20-49-37(42)26(3)4)39(44)51-33-15-11-29(23-32(33)40)28-9-13-31(14-10-28)45-21-22-50-38(43)27(5)6/h9-16,23-24H,1,3,5,7-8,17-22H2,2,4,6H3.

What are the key properties of [2-fluoro-4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoate?

[2-fluoro-4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoate has a molecular weight of 704.74 g/mol, XLogP of 6.99, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoate is sourced from PubChem (CID 134529051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).