[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl 2-methylprop-2-enoate;methane;[3-methyl-4-[2-[4-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]sulfonylphenoxy]-2-oxoethyl]phenoxy]methyl 2-methylprop-2-enoate

C91H108F6O22S — CID 157283890

About [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl 2-methylprop-2-enoate;methane;[3-methyl-4-[2-[4-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]sulfonylphenoxy]-2-oxoethyl]phenoxy]methyl 2-methylprop-2-enoate

[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl 2-methylprop-2-enoate;methane;[3-methyl-4-[2-[4-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]sulfonylphenoxy]-2-oxoethyl]phenoxy]methyl 2-methylprop-2-enoate (PubChem CID 157283890) has the molecular formula C91H108F6O22S and a molecular weight of 1699.90 g/mol. Its IUPAC name is [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl 2-methylprop-2-enoate;methane;[3-methyl-4-[2-[4-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]sulfonylphenoxy]-2-oxoethyl]phenoxy]methyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl 2-methylprop-2-enoate;methane;[3-methyl-4-[2-[4-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]sulfonylphenoxy]-2-oxoethyl]phenoxy]methyl 2-methylprop-2-enoate
• PubChem CID: 157283890
• Molecular Formula: C91H108F6O22S
• Molecular Weight: 1699.90 g/mol
• Exact Mass: 1698.70
• IUPAC Name: [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl 2-methylprop-2-enoate;methane;[3-methyl-4-[2-[4-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]sulfonylphenoxy]-2-oxoethyl]phenoxy]methyl 2-methylprop-2-enoate
• SMILES: C.C.C.C.C.C.C.C.C=C(C)C(=O)OCOc1ccc(CC(=O)Oc2ccc(C(c3ccc(OC(=O)Cc4ccc(OCOC(=O)C(=C)C)cc4C)cc3)(C(F)(F)F)C(F)(F)F)cc2)c(C)c1.C=C(C)C(=O)OCOc1ccc(CC(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)Cc4ccc(OCOC(=O)C(=C)C)cc4C)cc3)cc2)c(C)c1
• InChI: InChI=1S/C43H38F6O10.C40H38O12S.8CH4/c1-25(2)39(52)56-23-54-35-13-7-29(27(5)19-35)21-37(50)58-33-15-9-31(10-16-33)41(42(44,45)46,43(47,48)49)32-11-17-34(18-12-32)59-38(51)22-30-8-14-36(20-28(30)6)55-24-57-40(53)26(3)4;1-25(2)39(43)49-23-47-33-9-7-29(27(5)19-33)21-37(41)51-31-11-15-35(16-12-31)53(45,46)36-17-13-32(14-18-36)52-38(42)22-30-8-10-34(20-28(30)6)48-24-50-40(44)26(3)4;;;;;;;;/h7-20H,1,3,21-24H2,2,4-6H3;7-20H,1,3,21-24H2,2,4-6H3;8*1H4
• InChIKey: AZZPCXJIARNECS-UHFFFAOYSA-N
• XLogP: 20.35
• TPSA: 281.46 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1699.90
LogP ≤ 5	20.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl 2-methylprop-2-enoate;methane;[3-methyl-4-[2-[4-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]sulfonylphenoxy]-2-oxoethyl]phenoxy]methyl 2-methylprop-2-enoate?

The IUPAC name of [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl 2-methylprop-2-enoate;methane;[3-methyl-4-[2-[4-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]sulfonylphenoxy]-2-oxoethyl]phenoxy]methyl 2-methylprop-2-enoate (CID 157283890) is [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl 2-methylprop-2-enoate;methane;[3-methyl-4-[2-[4-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]sulfonylphenoxy]-2-oxoethyl]phenoxy]methyl 2-methylprop-2-enoate.

What is the SMILES notation for [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl 2-methylprop-2-enoate;methane;[3-methyl-4-[2-[4-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]sulfonylphenoxy]-2-oxoethyl]phenoxy]methyl 2-methylprop-2-enoate?

The canonical SMILES for [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl 2-methylprop-2-enoate;methane;[3-methyl-4-[2-[4-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]sulfonylphenoxy]-2-oxoethyl]phenoxy]methyl 2-methylprop-2-enoate is C.C.C.C.C.C.C.C.C=C(C)C(=O)OCOc1ccc(CC(=O)Oc2ccc(C(c3ccc(OC(=O)Cc4ccc(OCOC(=O)C(=C)C)cc4C)cc3)(C(F)(F)F)C(F)(F)F)cc2)c(C)c1.C=C(C)C(=O)OCOc1ccc(CC(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)Cc4ccc(OCOC(=O)C(=C)C)cc4C)cc3)cc2)c(C)c1.

What is the InChIKey of [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl 2-methylprop-2-enoate;methane;[3-methyl-4-[2-[4-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]sulfonylphenoxy]-2-oxoethyl]phenoxy]methyl 2-methylprop-2-enoate?

The InChIKey is AZZPCXJIARNECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38F6O10.C40H38O12S.8CH4/c1-25(2)39(52)56-23-54-35-13-7-29(27(5)19-35)21-37(50)58-33-15-9-31(10-16-33)41(42(44,45)46,43(47,48)49)32-11-17-34(18-12-32)59-38(51)22-30-8-14-36(20-28(30)6)55-24-57-40(53)26(3)4;1-25(2)39(43)49-23-47-33-9-7-29(27(5)19-33)21-37(41)51-31-11-15-35(16-12-31)53(45,46)36-17-13-32(14-18-36)52-38(42)22-30-8-10-34(20-28(30)6)48-24-50-40(44)26(3)4;;;;;;;;/h7-20H,1,3,21-24H2,2,4-6H3;7-20H,1,3,21-24H2,2,4-6H3;8*1H4.

What are the key properties of [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl 2-methylprop-2-enoate;methane;[3-methyl-4-[2-[4-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]sulfonylphenoxy]-2-oxoethyl]phenoxy]methyl 2-methylprop-2-enoate?

[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl 2-methylprop-2-enoate;methane;[3-methyl-4-[2-[4-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]sulfonylphenoxy]-2-oxoethyl]phenoxy]methyl 2-methylprop-2-enoate has a molecular weight of 1699.90 g/mol, XLogP of 20.35, 32 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]propan-2-yl]phenoxy]-2-oxoethyl]-3-methylphenoxy]methyl 2-methylprop-2-enoate;methane;[3-methyl-4-[2-[4-[4-[2-[2-methyl-4-(2-methylprop-2-enoyloxymethoxy)phenyl]acetyl]oxyphenyl]sulfonylphenoxy]-2-oxoethyl]phenoxy]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 157283890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).