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

C30H25FO6 — CID 123553742

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

2-[4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate (PubChem CID 123553742) has the molecular formula C30H25FO6 and a molecular weight of 500.52 g/mol. Its IUPAC name is 2-[4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
• PubChem CID: 123553742
• Molecular Formula: C30H25FO6
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.16
• IUPAC Name: 2-[4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC=COc1ccc(-c2ccc(-c3ccc(OC=COC(=O)C(=C)C)c(F)c3)cc2)cc1
• InChI: InChI=1S/C30H25FO6/c1-20(2)29(32)36-17-15-34-26-12-9-23(10-13-26)22-5-7-24(8-6-22)25-11-14-28(27(31)19-25)35-16-18-37-30(33)21(3)4/h5-19H,1,3H2,2,4H3
• InChIKey: XZUHUVJKBAEXAS-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	7.10
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'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate (CID 123553742) is 2-[4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate.

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

The canonical SMILES for 2-[4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate is C=C(C)C(=O)OC=COc1ccc(-c2ccc(-c3ccc(OC=COC(=O)C(=C)C)c(F)c3)cc2)cc1.

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

The InChIKey is XZUHUVJKBAEXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FO6/c1-20(2)29(32)36-17-15-34-26-12-9-23(10-13-26)22-5-7-24(8-6-22)25-11-14-28(27(31)19-25)35-16-18-37-30(33)21(3)4/h5-19H,1,3H2,2,4H3.

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

2-[4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate has a molecular weight of 500.52 g/mol, XLogP of 7.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate is sourced from PubChem (CID 123553742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).