[2-fluoro-4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2,2-dimethylpropanoate

C25H29FO5 — CID 166919626

About [2-fluoro-4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2,2-dimethylpropanoate

[2-fluoro-4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 166919626) has the molecular formula C25H29FO5 and a molecular weight of 428.50 g/mol. Its IUPAC name is [2-fluoro-4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-fluoro-4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2,2-dimethylpropanoate
• PubChem CID: 166919626
• Molecular Formula: C25H29FO5
• Molecular Weight: 428.50 g/mol
• Exact Mass: 428.20
• IUPAC Name: [2-fluoro-4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2,2-dimethylpropanoate
• SMILES: C=C(C)C(=O)OC(c1ccc(-c2ccc(OC(=O)C(C)(C)C)c(F)c2)cc1)C(C)(C)O
• InChI: InChI=1S/C25H29FO5/c1-15(2)22(27)31-21(25(6,7)29)17-10-8-16(9-11-17)18-12-13-20(19(26)14-18)30-23(28)24(3,4)5/h8-14,21,29H,1H2,2-7H3
• InChIKey: DNUFGQZYBZGXKQ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.50
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
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 [2-fluoro-4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [2-fluoro-4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2,2-dimethylpropanoate (CID 166919626) is [2-fluoro-4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [2-fluoro-4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2,2-dimethylpropanoate?

The canonical SMILES for [2-fluoro-4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2,2-dimethylpropanoate is C=C(C)C(=O)OC(c1ccc(-c2ccc(OC(=O)C(C)(C)C)c(F)c2)cc1)C(C)(C)O.

What is the InChIKey of [2-fluoro-4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2,2-dimethylpropanoate?

The InChIKey is DNUFGQZYBZGXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FO5/c1-15(2)22(27)31-21(25(6,7)29)17-10-8-16(9-11-17)18-12-13-20(19(26)14-18)30-23(28)24(3,4)5/h8-14,21,29H,1H2,2-7H3.

What are the key properties of [2-fluoro-4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2,2-dimethylpropanoate?

[2-fluoro-4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 428.50 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-fluoro-4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 166919626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).