[4-[2-[3,5-difluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-difluorophenyl] 2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoate

C41H30F10O10 — CID 59221216

About [4-[2-[3,5-difluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-difluorophenyl] 2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoate

[4-[2-[3,5-difluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-difluorophenyl] 2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoate (PubChem CID 59221216) has the molecular formula C41H30F10O10 and a molecular weight of 872.66 g/mol. Its IUPAC name is [4-[2-[3,5-difluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-difluorophenyl] 2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoate.

Molecular Properties

• Compound Name: [4-[2-[3,5-difluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-difluorophenyl] 2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoate
• PubChem CID: 59221216
• Molecular Formula: C41H30F10O10
• Molecular Weight: 872.66 g/mol
• Exact Mass: 872.17
• IUPAC Name: [4-[2-[3,5-difluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-difluorophenyl] 2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoate
• SMILES: C=C(C)C(=O)OCOc1ccc(C(=O)Oc2c(F)cc(C(c3cc(F)c(OC(=O)c4ccc(OCOC(=O)C(=C)C)cc4C)c(F)c3)(C(F)(F)F)C(F)(F)F)cc2F)c(C)c1
• InChI: InChI=1S/C41H30F10O10/c1-19(2)35(52)58-17-56-25-7-9-27(21(5)11-25)37(54)60-33-29(42)13-23(14-30(33)43)39(40(46,47)48,41(49,50)51)24-15-31(44)34(32(45)16-24)61-38(55)28-10-8-26(12-22(28)6)57-18-59-36(53)20(3)4/h7-16H,1,3,17-18H2,2,4-6H3
• InChIKey: SFMIWLYYKRUEPD-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.66
LogP ≤ 5	9.62
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-[2-[3,5-difluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-difluorophenyl] 2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoate?

The IUPAC name of [4-[2-[3,5-difluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-difluorophenyl] 2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoate (CID 59221216) is [4-[2-[3,5-difluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-difluorophenyl] 2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoate.

What is the SMILES notation for [4-[2-[3,5-difluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-difluorophenyl] 2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoate?

The canonical SMILES for [4-[2-[3,5-difluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-difluorophenyl] 2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoate is C=C(C)C(=O)OCOc1ccc(C(=O)Oc2c(F)cc(C(c3cc(F)c(OC(=O)c4ccc(OCOC(=O)C(=C)C)cc4C)c(F)c3)(C(F)(F)F)C(F)(F)F)cc2F)c(C)c1.

What is the InChIKey of [4-[2-[3,5-difluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-difluorophenyl] 2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoate?

The InChIKey is SFMIWLYYKRUEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30F10O10/c1-19(2)35(52)58-17-56-25-7-9-27(21(5)11-25)37(54)60-33-29(42)13-23(14-30(33)43)39(40(46,47)48,41(49,50)51)24-15-31(44)34(32(45)16-24)61-38(55)28-10-8-26(12-22(28)6)57-18-59-36(53)20(3)4/h7-16H,1,3,17-18H2,2,4-6H3.

What are the key properties of [4-[2-[3,5-difluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-difluorophenyl] 2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoate?

[4-[2-[3,5-difluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-difluorophenyl] 2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoate has a molecular weight of 872.66 g/mol, XLogP of 9.62, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[3,5-difluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-difluorophenyl] 2-methyl-4-(2-methylprop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 59221216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).