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

C30H27FO4 — CID 138525541

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

[4-[(E)-2-[3-fluoro-4-[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylpropanoate (PubChem CID 138525541) has the molecular formula C30H27FO4 and a molecular weight of 470.54 g/mol. Its IUPAC name is [4-[(E)-2-[3-fluoro-4-[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-[(E)-2-[3-fluoro-4-[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylpropanoate
• PubChem CID: 138525541
• Molecular Formula: C30H27FO4
• Molecular Weight: 470.54 g/mol
• Exact Mass: 470.19
• IUPAC Name: [4-[(E)-2-[3-fluoro-4-[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylpropanoate
• SMILES: C=C(C)C(=O)Oc1ccc(/C=C/c2ccc(/C=C/c3ccc(OC(=O)C(C)C)cc3)cc2F)cc1
• InChI: InChI=1S/C30H27FO4/c1-20(2)29(32)34-26-15-9-22(10-16-26)5-6-24-8-14-25(28(31)19-24)13-7-23-11-17-27(18-12-23)35-30(33)21(3)4/h5-20H,3H2,1-2,4H3/b6-5+,13-7+
• InChIKey: GMRHLSGSOXSKQG-WOXAVFRBSA-N
• XLogP: 7.21
• 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	470.54
LogP ≤ 5	7.21
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 [4-[(E)-2-[3-fluoro-4-[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylpropanoate?

The IUPAC name of [4-[(E)-2-[3-fluoro-4-[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylpropanoate (CID 138525541) is [4-[(E)-2-[3-fluoro-4-[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylpropanoate.

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

The canonical SMILES for [4-[(E)-2-[3-fluoro-4-[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylpropanoate is C=C(C)C(=O)Oc1ccc(/C=C/c2ccc(/C=C/c3ccc(OC(=O)C(C)C)cc3)cc2F)cc1.

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

The InChIKey is GMRHLSGSOXSKQG-WOXAVFRBSA-N. The full InChI is InChI=1S/C30H27FO4/c1-20(2)29(32)34-26-15-9-22(10-16-26)5-6-24-8-14-25(28(31)19-24)13-7-23-11-17-27(18-12-23)35-30(33)21(3)4/h5-20H,3H2,1-2,4H3/b6-5+,13-7+.

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

[4-[(E)-2-[3-fluoro-4-[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylpropanoate has a molecular weight of 470.54 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-2-[3-fluoro-4-[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 138525541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).