[4-[[4-(2-methylprop-2-enoyloxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate

C31H27F3O10 — CID 21036119

About [4-[[4-(2-methylprop-2-enoyloxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate

[4-[[4-(2-methylprop-2-enoyloxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate (PubChem CID 21036119) has the molecular formula C31H27F3O10 and a molecular weight of 616.54 g/mol. Its IUPAC name is [4-[[4-(2-methylprop-2-enoyloxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate.

Molecular Properties

• Compound Name: [4-[[4-(2-methylprop-2-enoyloxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
• PubChem CID: 21036119
• Molecular Formula: C31H27F3O10
• Molecular Weight: 616.54 g/mol
• Exact Mass: 616.16
• IUPAC Name: [4-[[4-(2-methylprop-2-enoyloxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate
• SMILES: C=C(C)C(=O)OCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCOC(=O)C(=C)C)cc3)cc2C(F)(F)F)cc1
• InChI: InChI=1S/C31H27F3O10/c1-19(2)28(35)42-17-39-22-7-5-21(6-8-22)30(37)44-25-13-14-27(26(15-25)31(32,33)34)41-16-38-23-9-11-24(12-10-23)40-18-43-29(36)20(3)4/h5-15H,1,3,16-18H2,2,4H3
• InChIKey: JPHUBDHINCLPJI-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 115.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.54
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(2-methylprop-2-enoyloxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate?

The IUPAC name of [4-[[4-(2-methylprop-2-enoyloxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate (CID 21036119) is [4-[[4-(2-methylprop-2-enoyloxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate.

What is the SMILES notation for [4-[[4-(2-methylprop-2-enoyloxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate?

The canonical SMILES for [4-[[4-(2-methylprop-2-enoyloxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate is C=C(C)C(=O)OCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCOC(=O)C(=C)C)cc3)cc2C(F)(F)F)cc1.

What is the InChIKey of [4-[[4-(2-methylprop-2-enoyloxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate?

The InChIKey is JPHUBDHINCLPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3O10/c1-19(2)28(35)42-17-39-22-7-5-21(6-8-22)30(37)44-25-13-14-27(26(15-25)31(32,33)34)41-16-38-23-9-11-24(12-10-23)40-18-43-29(36)20(3)4/h5-15H,1,3,16-18H2,2,4H3.

What are the key properties of [4-[[4-(2-methylprop-2-enoyloxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate?

[4-[[4-(2-methylprop-2-enoyloxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate has a molecular weight of 616.54 g/mol, XLogP of 6.25, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(2-methylprop-2-enoyloxymethoxy)phenoxy]methoxy]-3-(trifluoromethyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 21036119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).