[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate

C23H22F2O5 — CID 89424130

About [4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate

[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 89424130) has the molecular formula C23H22F2O5 and a molecular weight of 416.42 g/mol. Its IUPAC name is [4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate
• PubChem CID: 89424130
• Molecular Formula: C23H22F2O5
• Molecular Weight: 416.42 g/mol
• Exact Mass: 416.14
• IUPAC Name: [4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCc1ccc(OC(F)(F)c2ccc(COC(=O)C(=C)C)cc2)cc1
• InChI: InChI=1S/C23H22F2O5/c1-15(2)21(26)28-13-17-5-9-19(10-6-17)23(24,25)30-20-11-7-18(8-12-20)14-29-22(27)16(3)4/h5-12H,1,3,13-14H2,2,4H3
• InChIKey: MNKDPMXNCIIQGC-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.42
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate?

The IUPAC name of [4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate (CID 89424130) is [4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate.

What is the SMILES notation for [4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate?

The canonical SMILES for [4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1ccc(OC(F)(F)c2ccc(COC(=O)C(=C)C)cc2)cc1.

What is the InChIKey of [4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate?

The InChIKey is MNKDPMXNCIIQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2O5/c1-15(2)21(26)28-13-17-5-9-19(10-6-17)23(24,25)30-20-11-7-18(8-12-20)14-29-22(27)16(3)4/h5-12H,1,3,13-14H2,2,4H3.

What are the key properties of [4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate?

[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 416.42 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 89424130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).