2-[3-fluoro-4-[3-fluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate

C29H26F2O5 — CID 169027207

About 2-[3-fluoro-4-[3-fluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate

2-[3-fluoro-4-[3-fluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 169027207) has the molecular formula C29H26F2O5 and a molecular weight of 492.52 g/mol. Its IUPAC name is 2-[3-fluoro-4-[3-fluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[3-fluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
• PubChem CID: 169027207
• Molecular Formula: C29H26F2O5
• Molecular Weight: 492.52 g/mol
• Exact Mass: 492.17
• IUPAC Name: 2-[3-fluoro-4-[3-fluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)cc3C)c(F)c2)c(F)c1
• InChI: InChI=1S/C29H26F2O5/c1-17(2)28(32)35-13-12-34-21-7-11-24(27(31)16-21)20-6-9-25(26(30)15-20)23-10-8-22(14-19(23)5)36-29(33)18(3)4/h6-11,14-16H,1,3,12-13H2,2,4-5H3
• InChIKey: ARYUSTOEJSHTOM-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.52
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[3-fluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The IUPAC name of 2-[3-fluoro-4-[3-fluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate (CID 169027207) is 2-[3-fluoro-4-[3-fluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate.

What is the SMILES notation for 2-[3-fluoro-4-[3-fluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The canonical SMILES for 2-[3-fluoro-4-[3-fluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)cc3C)c(F)c2)c(F)c1.

What is the InChIKey of 2-[3-fluoro-4-[3-fluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

The InChIKey is ARYUSTOEJSHTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2O5/c1-17(2)28(32)35-13-12-34-21-7-11-24(27(31)16-21)20-6-9-25(26(30)15-20)23-10-8-22(14-19(23)5)36-29(33)18(3)4/h6-11,14-16H,1,3,12-13H2,2,4-5H3.

What are the key properties of 2-[3-fluoro-4-[3-fluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate?

2-[3-fluoro-4-[3-fluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 492.52 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[3-fluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 169027207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).