2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate

C34H35FO5 — CID 123294887

About 2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate

2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 123294887) has the molecular formula C34H35FO5 and a molecular weight of 542.65 g/mol. Its IUPAC name is 2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 123294887
• Molecular Formula: C34H35FO5
• Molecular Weight: 542.65 g/mol
• Exact Mass: 542.25
• IUPAC Name: 2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)COCCOc1ccccc1C=Cc1ccc(C=Cc2ccccc2OCCOC(=O)C(=C)C)cc1F
• InChI: InChI=1S/C34H35FO5/c1-25(2)24-37-19-20-38-33-12-8-6-10-30(33)18-17-28-15-13-27(23-31(28)35)14-16-29-9-5-7-11-32(29)39-21-22-40-34(36)26(3)4/h5-18,23H,1,3,19-22,24H2,2,4H3
• InChIKey: YYSQDTRSQXHTGO-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.65
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate (CID 123294887) is 2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)COCCOc1ccccc1C=Cc1ccc(C=Cc2ccccc2OCCOC(=O)C(=C)C)cc1F.

What is the InChIKey of 2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is YYSQDTRSQXHTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FO5/c1-25(2)24-37-19-20-38-33-12-8-6-10-30(33)18-17-28-15-13-27(23-31(28)35)14-16-29-9-5-7-11-32(29)39-21-22-40-34(36)26(3)4/h5-18,23H,1,3,19-22,24H2,2,4H3.

What are the key properties of 2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate?

2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 542.65 g/mol, XLogP of 7.64, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoxy)ethoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 123294887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).