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

C28H31FO5 — CID 126569823

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

[2-[[4-[3-fluoro-4-(2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate (PubChem CID 126569823) has the molecular formula C28H31FO5 and a molecular weight of 466.55 g/mol. Its IUPAC name is [2-[[4-[3-fluoro-4-(2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[[4-[3-fluoro-4-(2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
• PubChem CID: 126569823
• Molecular Formula: C28H31FO5
• Molecular Weight: 466.55 g/mol
• Exact Mass: 466.22
• IUPAC Name: [2-[[4-[3-fluoro-4-(2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
• SMILES: C=C(C)COc1ccc(-c2ccc(CC(COC(=O)C(=C)C)COC(=O)C(=C)C)cc2)cc1F
• InChI: InChI=1S/C28H31FO5/c1-18(2)15-32-26-12-11-24(14-25(26)29)23-9-7-21(8-10-23)13-22(16-33-27(30)19(3)4)17-34-28(31)20(5)6/h7-12,14,22H,1,3,5,13,15-17H2,2,4,6H3
• InChIKey: SAUWHFFNVOVLNX-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.55
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[[4-[3-fluoro-4-(2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate (CID 126569823) is [2-[[4-[3-fluoro-4-(2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate.

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

The canonical SMILES for [2-[[4-[3-fluoro-4-(2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate is C=C(C)COc1ccc(-c2ccc(CC(COC(=O)C(=C)C)COC(=O)C(=C)C)cc2)cc1F.

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

The InChIKey is SAUWHFFNVOVLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FO5/c1-18(2)15-32-26-12-11-24(14-25(26)29)23-9-7-21(8-10-23)13-22(16-33-27(30)19(3)4)17-34-28(31)20(5)6/h7-12,14,22H,1,3,5,13,15-17H2,2,4,6H3.

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

[2-[[4-[3-fluoro-4-(2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate has a molecular weight of 466.55 g/mol, XLogP of 5.84, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[3-fluoro-4-(2-methylprop-2-enoxy)phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 126569823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).