2-[3-[2-[2-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl 2-methylprop-2-enoate

C34H29FO6 — CID 123722200

About 2-[3-[2-[2-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl 2-methylprop-2-enoate

2-[3-[2-[2-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl 2-methylprop-2-enoate (PubChem CID 123722200) has the molecular formula C34H29FO6 and a molecular weight of 552.60 g/mol. Its IUPAC name is 2-[3-[2-[2-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[3-[2-[2-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl 2-methylprop-2-enoate
• PubChem CID: 123722200
• Molecular Formula: C34H29FO6
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.19
• IUPAC Name: 2-[3-[2-[2-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC=COc1cccc(C=Cc2ccc(C=Cc3ccccc3OC=COC(=O)C(=C)C)cc2F)c1
• InChI: InChI=1S/C34H29FO6/c1-24(2)33(36)40-20-18-38-30-10-7-8-26(22-30)12-15-28-16-13-27(23-31(28)35)14-17-29-9-5-6-11-32(29)39-19-21-41-34(37)25(3)4/h5-23H,1,3H2,2,4H3
• InChIKey: VSKTYHAYFGTHII-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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-[3-[2-[2-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl 2-methylprop-2-enoate?

The IUPAC name of 2-[3-[2-[2-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl 2-methylprop-2-enoate (CID 123722200) is 2-[3-[2-[2-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl 2-methylprop-2-enoate.

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

The canonical SMILES for 2-[3-[2-[2-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl 2-methylprop-2-enoate is C=C(C)C(=O)OC=COc1cccc(C=Cc2ccc(C=Cc3ccccc3OC=COC(=O)C(=C)C)cc2F)c1.

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

The InChIKey is VSKTYHAYFGTHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FO6/c1-24(2)33(36)40-20-18-38-30-10-7-8-26(22-30)12-15-28-16-13-27(23-31(28)35)14-17-29-9-5-6-11-32(29)39-19-21-41-34(37)25(3)4/h5-23H,1,3H2,2,4H3.

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

2-[3-[2-[2-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl 2-methylprop-2-enoate has a molecular weight of 552.60 g/mol, XLogP of 8.11, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethenyl]phenyl]ethenyl]phenoxy]ethenyl 2-methylprop-2-enoate is sourced from PubChem (CID 123722200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).