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

C28H25FO4 — CID 168727514

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

[3-fluoro-4-[2-methyl-4-[3-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 168727514) has the molecular formula C28H25FO4 and a molecular weight of 444.50 g/mol. Its IUPAC name is [3-fluoro-4-[2-methyl-4-[3-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-fluoro-4-[2-methyl-4-[3-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 168727514
• Molecular Formula: C28H25FO4
• Molecular Weight: 444.50 g/mol
• Exact Mass: 444.17
• IUPAC Name: [3-fluoro-4-[2-methyl-4-[3-methyl-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)c(C)c3)cc2C)c(F)c1
• InChI: InChI=1S/C28H25FO4/c1-16(2)27(30)32-22-9-11-24(25(29)15-22)23-10-7-20(13-18(23)5)21-8-12-26(19(6)14-21)33-28(31)17(3)4/h7-15H,1,3H2,2,4-6H3
• InChIKey: ZGFOZPWASNVEOR-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.50
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of [3-fluoro-4-[2-methyl-4-[3-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate (CID 168727514) is [3-fluoro-4-[2-methyl-4-[3-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate.

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

The canonical SMILES for [3-fluoro-4-[2-methyl-4-[3-methyl-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)c(C)c3)cc2C)c(F)c1.

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

The InChIKey is ZGFOZPWASNVEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FO4/c1-16(2)27(30)32-22-9-11-24(25(29)15-22)23-10-7-20(13-18(23)5)21-8-12-26(19(6)14-21)33-28(31)17(3)4/h7-15H,1,3H2,2,4-6H3.

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

[3-fluoro-4-[2-methyl-4-[3-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 444.50 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-4-[2-methyl-4-[3-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 168727514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).