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

C31H25F3O4 — CID 123826970

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

[4-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)phenyl]ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 123826970) has the molecular formula C31H25F3O4 and a molecular weight of 518.53 g/mol. Its IUPAC name is [4-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)phenyl]ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)phenyl]ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 123826970
• Molecular Formula: C31H25F3O4
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.17
• IUPAC Name: [4-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)phenyl]ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(C=Cc2ccc(C=Cc3cccc(OC(=O)C(=C)C)c3)c(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C31H25F3O4/c1-20(2)29(35)37-26-16-12-22(13-17-26)8-9-24-11-15-25(28(19-24)31(32,33)34)14-10-23-6-5-7-27(18-23)38-30(36)21(3)4/h5-19H,1,3H2,2,4H3
• InChIKey: GEMLCGDLICYBHH-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	8.01
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-[3-(2-methylprop-2-enoyloxy)phenyl]ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)phenyl]ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate (CID 123826970) is [4-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)phenyl]ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate.

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

The canonical SMILES for [4-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)phenyl]ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(C=Cc2ccc(C=Cc3cccc(OC(=O)C(=C)C)c3)c(C(F)(F)F)c2)cc1.

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

The InChIKey is GEMLCGDLICYBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3O4/c1-20(2)29(35)37-26-16-12-22(13-17-26)8-9-24-11-15-25(28(19-24)31(32,33)34)14-10-23-6-5-7-27(18-23)38-30(36)21(3)4/h5-19H,1,3H2,2,4H3.

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

[4-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)phenyl]ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 518.53 g/mol, XLogP of 8.01, 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-[3-(2-methylprop-2-enoyloxy)phenyl]ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 123826970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).