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

C30H25FO4 — CID 123770699

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

[3-[2-[2-fluoro-4-[2-[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 123770699) has the molecular formula C30H25FO4 and a molecular weight of 468.52 g/mol. Its IUPAC name is [3-[2-[2-fluoro-4-[2-[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-[2-[2-fluoro-4-[2-[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 123770699
• Molecular Formula: C30H25FO4
• Molecular Weight: 468.52 g/mol
• Exact Mass: 468.17
• IUPAC Name: [3-[2-[2-fluoro-4-[2-[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1cccc(C=Cc2ccc(C=Cc3ccccc3OC(=O)C(=C)C)cc2F)c1
• InChI: InChI=1S/C30H25FO4/c1-20(2)29(32)34-26-10-7-8-22(18-26)12-15-24-16-13-23(19-27(24)31)14-17-25-9-5-6-11-28(25)35-30(33)21(3)4/h5-19H,1,3H2,2,4H3
• InChIKey: BNKHFJIFBFHWMO-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.52
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[2-[2-fluoro-4-[2-[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate (CID 123770699) is [3-[2-[2-fluoro-4-[2-[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate.

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

The canonical SMILES for [3-[2-[2-fluoro-4-[2-[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cccc(C=Cc2ccc(C=Cc3ccccc3OC(=O)C(=C)C)cc2F)c1.

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

The InChIKey is BNKHFJIFBFHWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FO4/c1-20(2)29(32)34-26-10-7-8-22(18-26)12-15-24-16-13-23(19-27(24)31)14-17-25-9-5-6-11-28(25)35-30(33)21(3)4/h5-19H,1,3H2,2,4H3.

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

[3-[2-[2-fluoro-4-[2-[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 468.52 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[2-fluoro-4-[2-[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 123770699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).