[2-fluoro-4-[3-fluoro-4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate

C29H32F2O6 — CID 138664459

About [2-fluoro-4-[3-fluoro-4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate

[2-fluoro-4-[3-fluoro-4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 138664459) has the molecular formula C29H32F2O6 and a molecular weight of 514.57 g/mol. Its IUPAC name is [2-fluoro-4-[3-fluoro-4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-fluoro-4-[3-fluoro-4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate
• PubChem CID: 138664459
• Molecular Formula: C29H32F2O6
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.22
• IUPAC Name: [2-fluoro-4-[3-fluoro-4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate
• SMILES: C=C(C)C(=O)OCC(COC(=O)C(=C)C)Cc1ccc(-c2ccc(OC(=O)C(C)(C)C)c(F)c2)cc1F
• InChI: InChI=1S/C29H32F2O6/c1-17(2)26(32)35-15-19(16-36-27(33)18(3)4)12-22-9-8-20(13-23(22)30)21-10-11-25(24(31)14-21)37-28(34)29(5,6)7/h8-11,13-14,19H,1,3,12,15-16H2,2,4-7H3
• InChIKey: OIMLPAGIVOUGOV-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	5.98
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-fluoro-4-[3-fluoro-4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-fluoro-4-[3-fluoro-4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate (CID 138664459) is [2-fluoro-4-[3-fluoro-4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate.

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

The canonical SMILES for [2-fluoro-4-[3-fluoro-4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate is C=C(C)C(=O)OCC(COC(=O)C(=C)C)Cc1ccc(-c2ccc(OC(=O)C(C)(C)C)c(F)c2)cc1F.

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

The InChIKey is OIMLPAGIVOUGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2O6/c1-17(2)26(32)35-15-19(16-36-27(33)18(3)4)12-22-9-8-20(13-23(22)30)21-10-11-25(24(31)14-21)37-28(34)29(5,6)7/h8-11,13-14,19H,1,3,12,15-16H2,2,4-7H3.

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

[2-fluoro-4-[3-fluoro-4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 514.57 g/mol, XLogP of 5.98, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-4-[3-fluoro-4-[3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl]phenyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 138664459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).