2-[4-[3-(difluoromethyl)-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate

C25H22F2O6 — CID 123619500

About 2-[4-[3-(difluoromethyl)-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate

2-[4-[3-(difluoromethyl)-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate (PubChem CID 123619500) has the molecular formula C25H22F2O6 and a molecular weight of 456.44 g/mol. Its IUPAC name is 2-[4-[3-(difluoromethyl)-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[3-(difluoromethyl)-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
• PubChem CID: 123619500
• Molecular Formula: C25H22F2O6
• Molecular Weight: 456.44 g/mol
• Exact Mass: 456.14
• IUPAC Name: 2-[4-[3-(difluoromethyl)-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC=COc1ccc(-c2ccc(OC=COC(=O)C(=C)C)c(C(F)F)c2)cc1
• InChI: InChI=1S/C25H22F2O6/c1-16(2)24(28)32-13-11-30-20-8-5-18(6-9-20)19-7-10-22(21(15-19)23(26)27)31-12-14-33-25(29)17(3)4/h5-15,23H,1,3H2,2,4H3
• InChIKey: QKIBNKWALNCXSM-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.44
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-(difluoromethyl)-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate (CID 123619500) is 2-[4-[3-(difluoromethyl)-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate.

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

The canonical SMILES for 2-[4-[3-(difluoromethyl)-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate is C=C(C)C(=O)OC=COc1ccc(-c2ccc(OC=COC(=O)C(=C)C)c(C(F)F)c2)cc1.

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

The InChIKey is QKIBNKWALNCXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2O6/c1-16(2)24(28)32-13-11-30-20-8-5-18(6-9-20)19-7-10-22(21(15-19)23(26)27)31-12-14-33-25(29)17(3)4/h5-15,23H,1,3H2,2,4H3.

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

2-[4-[3-(difluoromethyl)-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate has a molecular weight of 456.44 g/mol, XLogP of 6.23, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(difluoromethyl)-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate is sourced from PubChem (CID 123619500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).