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

C22H20F2O5 — CID 126680865

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

[4-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 126680865) has the molecular formula C22H20F2O5 and a molecular weight of 402.39 g/mol. Its IUPAC name is [4-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate
• PubChem CID: 126680865
• Molecular Formula: C22H20F2O5
• Molecular Weight: 402.39 g/mol
• Exact Mass: 402.13
• IUPAC Name: [4-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate
• SMILES: C=CC(=O)OCc1ccc(OC(F)(F)c2ccc(COC(=O)C(=C)C)cc2)cc1
• InChI: InChI=1S/C22H20F2O5/c1-4-20(25)27-13-17-7-11-19(12-8-17)29-22(23,24)18-9-5-16(6-10-18)14-28-21(26)15(2)3/h4-12H,1-2,13-14H2,3H3
• InChIKey: VYXGLPLUJHBVAJ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.39
LogP ≤ 5	4.66
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-(prop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate?

The IUPAC name of [4-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate (CID 126680865) is [4-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate.

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

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

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

The InChIKey is VYXGLPLUJHBVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2O5/c1-4-20(25)27-13-17-7-11-19(12-8-17)29-22(23,24)18-9-5-16(6-10-18)14-28-21(26)15(2)3/h4-12H,1-2,13-14H2,3H3.

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

[4-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 402.39 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[difluoro-[4-(prop-2-enoyloxymethyl)phenoxy]methyl]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 126680865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).