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

C27H27FO6 — CID 126548046

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

[2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate (PubChem CID 126548046) has the molecular formula C27H27FO6 and a molecular weight of 466.51 g/mol. Its IUPAC name is [2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
• PubChem CID: 126548046
• Molecular Formula: C27H27FO6
• Molecular Weight: 466.51 g/mol
• Exact Mass: 466.18
• IUPAC Name: [2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCC(COC(=O)C(=C)C)c1ccc(-c2ccc(OC(=O)C(=C)C)c(F)c2)cc1
• InChI: InChI=1S/C27H27FO6/c1-16(2)25(29)32-14-22(15-33-26(30)17(3)4)20-9-7-19(8-10-20)21-11-12-24(23(28)13-21)34-27(31)18(5)6/h7-13,22H,1,3,5,14-15H2,2,4,6H3
• InChIKey: PCWAMUMKVSAWHG-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.51
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of [2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate (CID 126548046) is [2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate.

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

The canonical SMILES for [2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COC(=O)C(=C)C)c1ccc(-c2ccc(OC(=O)C(=C)C)c(F)c2)cc1.

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

The InChIKey is PCWAMUMKVSAWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FO6/c1-16(2)25(29)32-14-22(15-33-26(30)17(3)4)20-9-7-19(8-10-20)21-11-12-24(23(28)13-21)34-27(31)18(5)6/h7-13,22H,1,3,5,14-15H2,2,4,6H3.

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

[2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate has a molecular weight of 466.51 g/mol, XLogP of 5.30, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 126548046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).