[4-[3-fluoro-4-[2-(methoxymethyl)-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate

C28H25FO5 — CID 147366974

About [4-[3-fluoro-4-[2-(methoxymethyl)-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate

[4-[3-fluoro-4-[2-(methoxymethyl)-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 147366974) has the molecular formula C28H25FO5 and a molecular weight of 460.50 g/mol. Its IUPAC name is [4-[3-fluoro-4-[2-(methoxymethyl)-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[3-fluoro-4-[2-(methoxymethyl)-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 147366974
• Molecular Formula: C28H25FO5
• Molecular Weight: 460.50 g/mol
• Exact Mass: 460.17
• IUPAC Name: [4-[3-fluoro-4-[2-(methoxymethyl)-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)cc3COC)c(F)c2)cc1
• InChI: InChI=1S/C28H25FO5/c1-17(2)27(30)33-22-9-6-19(7-10-22)20-8-12-25(26(29)15-20)24-13-11-23(14-21(24)16-32-5)34-28(31)18(3)4/h6-15H,1,3,16H2,2,4-5H3
• InChIKey: DIJAHFWXNMSSAB-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.50
LogP ≤ 5	6.27
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-[3-fluoro-4-[2-(methoxymethyl)-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[3-fluoro-4-[2-(methoxymethyl)-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate (CID 147366974) is [4-[3-fluoro-4-[2-(methoxymethyl)-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate.

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

The canonical SMILES for [4-[3-fluoro-4-[2-(methoxymethyl)-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)cc3COC)c(F)c2)cc1.

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

The InChIKey is DIJAHFWXNMSSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FO5/c1-17(2)27(30)33-22-9-6-19(7-10-22)20-8-12-25(26(29)15-20)24-13-11-23(14-21(24)16-32-5)34-28(31)18(3)4/h6-15H,1,3,16H2,2,4-5H3.

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

[4-[3-fluoro-4-[2-(methoxymethyl)-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 460.50 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-fluoro-4-[2-(methoxymethyl)-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 147366974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).