[4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-3-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate

C31H25F7O6 — CID 58480191

About [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-3-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate

[4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-3-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 58480191) has the molecular formula C31H25F7O6 and a molecular weight of 626.52 g/mol. Its IUPAC name is [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-3-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-3-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate
• PubChem CID: 58480191
• Molecular Formula: C31H25F7O6
• Molecular Weight: 626.52 g/mol
• Exact Mass: 626.15
• IUPAC Name: [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-3-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCc1ccc(C(F)(F)Oc2ccc(OC(F)(F)c3ccc(COC(=O)C(=C)C)cc3)c(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C31H25F7O6/c1-18(2)27(39)41-16-20-5-9-22(10-6-20)30(35,36)43-24-13-14-26(25(15-24)29(32,33)34)44-31(37,38)23-11-7-21(8-12-23)17-42-28(40)19(3)4/h5-15H,1,3,16-17H2,2,4H3
• InChIKey: JOPPZFDQXGOCRW-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.52
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-3-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate?

The IUPAC name of [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-3-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate (CID 58480191) is [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-3-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate.

What is the SMILES notation for [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-3-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate?

The canonical SMILES for [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-3-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1ccc(C(F)(F)Oc2ccc(OC(F)(F)c3ccc(COC(=O)C(=C)C)cc3)c(C(F)(F)F)c2)cc1.

What is the InChIKey of [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-3-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate?

The InChIKey is JOPPZFDQXGOCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F7O6/c1-18(2)27(39)41-16-20-5-9-22(10-6-20)30(35,36)43-24-13-14-26(25(15-24)29(32,33)34)44-31(37,38)23-11-7-21(8-12-23)17-42-28(40)19(3)4/h5-15H,1,3,16-17H2,2,4H3.

What are the key properties of [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-3-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate?

[4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-3-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 626.52 g/mol, XLogP of 8.20, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[difluoro-[4-(2-methylprop-2-enoyloxymethyl)phenyl]methoxy]-3-(trifluoromethyl)phenoxy]-difluoromethyl]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 58480191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).