[4-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate

C30H23F3O4 — CID 123246241

About [4-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate

[4-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 123246241) has the molecular formula C30H23F3O4 and a molecular weight of 504.50 g/mol. Its IUPAC name is [4-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 123246241
• Molecular Formula: C30H23F3O4
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.15
• IUPAC Name: [4-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=CC(=O)Oc1ccc(C=Cc2ccc(C=Cc3ccc(OC(=O)C(=C)C)cc3)cc2C(F)(F)F)cc1
• InChI: InChI=1S/C30H23F3O4/c1-4-28(34)36-25-15-9-22(10-16-25)7-13-24-14-8-23(19-27(24)30(31,32)33)6-5-21-11-17-26(18-12-21)37-29(35)20(2)3/h4-19H,1-2H2,3H3
• InChIKey: JCOPNTWRRGFMAZ-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	7.62
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-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate (CID 123246241) is [4-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate is C=CC(=O)Oc1ccc(C=Cc2ccc(C=Cc3ccc(OC(=O)C(=C)C)cc3)cc2C(F)(F)F)cc1.

What is the InChIKey of [4-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate?

The InChIKey is JCOPNTWRRGFMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3O4/c1-4-28(34)36-25-15-9-22(10-16-25)7-13-24-14-8-23(19-27(24)30(31,32)33)6-5-21-11-17-26(18-12-21)37-29(35)20(2)3/h4-19H,1-2H2,3H3.

What are the key properties of [4-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate?

[4-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 504.50 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 123246241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).