[4-[2-[5-(2-methylprop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)-2-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate

C32H23F3O6 — CID 118606005

About [4-[2-[5-(2-methylprop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)-2-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate

[4-[2-[5-(2-methylprop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)-2-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate (PubChem CID 118606005) has the molecular formula C32H23F3O6 and a molecular weight of 560.52 g/mol. Its IUPAC name is [4-[2-[5-(2-methylprop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)-2-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[2-[5-(2-methylprop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)-2-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 118606005
• Molecular Formula: C32H23F3O6
• Molecular Weight: 560.52 g/mol
• Exact Mass: 560.14
• IUPAC Name: [4-[2-[5-(2-methylprop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)-2-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=CC(=O)Oc1ccc(-c2cc(C(F)(F)F)c(C#Cc3ccc(OC(=O)C(=C)C)cc3)cc2OC(=O)C(=C)C)cc1
• InChI: InChI=1S/C32H23F3O6/c1-6-29(36)39-24-15-11-22(12-16-24)26-18-27(32(33,34)35)23(17-28(26)41-31(38)20(4)5)10-7-21-8-13-25(14-9-21)40-30(37)19(2)3/h6,8-9,11-18H,1-2,4H2,3,5H3
• InChIKey: FXNPBIBTNSOLPE-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.52
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[5-(2-methylprop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)-2-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[2-[5-(2-methylprop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)-2-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate (CID 118606005) is [4-[2-[5-(2-methylprop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)-2-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[2-[5-(2-methylprop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)-2-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[2-[5-(2-methylprop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)-2-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate is C=CC(=O)Oc1ccc(-c2cc(C(F)(F)F)c(C#Cc3ccc(OC(=O)C(=C)C)cc3)cc2OC(=O)C(=C)C)cc1.

What is the InChIKey of [4-[2-[5-(2-methylprop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)-2-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate?

The InChIKey is FXNPBIBTNSOLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F3O6/c1-6-29(36)39-24-15-11-22(12-16-24)26-18-27(32(33,34)35)23(17-28(26)41-31(38)20(4)5)10-7-21-8-13-25(14-9-21)40-30(37)19(2)3/h6,8-9,11-18H,1-2,4H2,3,5H3.

What are the key properties of [4-[2-[5-(2-methylprop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)-2-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate?

[4-[2-[5-(2-methylprop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)-2-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 560.52 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[5-(2-methylprop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)-2-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118606005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).