[4-[4-[[2,3-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-difluoromethoxy]phenyl]phenyl] 2-methylprop-2-enoate

C27H20F4O5 — CID 122593536

About [4-[4-[[2,3-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-difluoromethoxy]phenyl]phenyl] 2-methylprop-2-enoate

[4-[4-[[2,3-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-difluoromethoxy]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 122593536) has the molecular formula C27H20F4O5 and a molecular weight of 500.44 g/mol. Its IUPAC name is [4-[4-[[2,3-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-difluoromethoxy]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[[2,3-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-difluoromethoxy]phenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 122593536
• Molecular Formula: C27H20F4O5
• Molecular Weight: 500.44 g/mol
• Exact Mass: 500.12
• IUPAC Name: [4-[4-[[2,3-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-difluoromethoxy]phenyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2ccc(OC(F)(F)c3ccc(OC(=O)C(=C)C)c(F)c3F)cc2)cc1
• InChI: InChI=1S/C27H20F4O5/c1-15(2)25(32)34-19-9-5-17(6-10-19)18-7-11-20(12-8-18)36-27(30,31)21-13-14-22(24(29)23(21)28)35-26(33)16(3)4/h5-14H,1,3H2,2,4H3
• InChIKey: VGHGVXOFEVZSHE-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.44
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[2,3-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-difluoromethoxy]phenyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[4-[[2,3-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-difluoromethoxy]phenyl]phenyl] 2-methylprop-2-enoate (CID 122593536) is [4-[4-[[2,3-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-difluoromethoxy]phenyl]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[4-[[2,3-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-difluoromethoxy]phenyl]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[4-[[2,3-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-difluoromethoxy]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(OC(F)(F)c3ccc(OC(=O)C(=C)C)c(F)c3F)cc2)cc1.

What is the InChIKey of [4-[4-[[2,3-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-difluoromethoxy]phenyl]phenyl] 2-methylprop-2-enoate?

The InChIKey is VGHGVXOFEVZSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4O5/c1-15(2)25(32)34-19-9-5-17(6-10-19)18-7-11-20(12-8-18)36-27(30,31)21-13-14-22(24(29)23(21)28)35-26(33)16(3)4/h5-14H,1,3H2,2,4H3.

What are the key properties of [4-[4-[[2,3-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-difluoromethoxy]phenyl]phenyl] 2-methylprop-2-enoate?

[4-[4-[[2,3-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-difluoromethoxy]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 500.44 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[2,3-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-difluoromethoxy]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 122593536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).