2,2-difluoro-3-[3-(furan-2-yl)-3-(4-iodobenzoyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)propanoyloxy]-4-methylpentanoate;2,2-difluoro-3-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoate;3-[2-(2,4-diiodobenzoyl)oxyethoxy]-2,2-difluoropropanoate

C120H105F19I16O46-8 — CID 160596664

About 2,2-difluoro-3-[3-(furan-2-yl)-3-(4-iodobenzoyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)propanoyloxy]-4-methylpentanoate;2,2-difluoro-3-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoate;3-[2-(2,4-diiodobenzoyl)oxyethoxy]-2,2-difluoropropanoate

2,2-difluoro-3-[3-(furan-2-yl)-3-(4-iodobenzoyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)propanoyloxy]-4-methylpentanoate;2,2-difluoro-3-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoate;3-[2-(2,4-diiodobenzoyl)oxyethoxy]-2,2-difluoropropanoate (PubChem CID 160596664) has the molecular formula C120H105F19I16O46-8 and a molecular weight of 4674.54 g/mol. Its IUPAC name is 2,2-difluoro-3-[3-(furan-2-yl)-3-(4-iodobenzoyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)propanoyloxy]-4-methylpentanoate;2,2-difluoro-3-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoate;3-[2-(2,4-diiodobenzoyl)oxyethoxy]-2,2-difluoropropanoate.

Molecular Properties

• Compound Name: 2,2-difluoro-3-[3-(furan-2-yl)-3-(4-iodobenzoyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)propanoyloxy]-4-methylpentanoate;2,2-difluoro-3-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoate;3-[2-(2,4-diiodobenzoyl)oxyethoxy]-2,2-difluoropropanoate
• PubChem CID: 160596664
• Molecular Formula: C120H105F19I16O46-8
• Molecular Weight: 4674.54 g/mol
• Exact Mass: 4673.03
• IUPAC Name: 2,2-difluoro-3-[3-(furan-2-yl)-3-(4-iodobenzoyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)propanoyloxy]-4-methylpentanoate;2,2-difluoro-3-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoate;3-[2-(2,4-diiodobenzoyl)oxyethoxy]-2,2-difluoropropanoate
• SMILES: CC(C)C(OC(=O)/C=C/c1cc(I)c(O)c(I)c1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)CC(O)c1cc(I)c(O)c(I)c1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)CC(OC(=O)C(F)(F)F)c1cc(I)c(O)c(I)c1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)CC(OC(=O)c1ccc(I)cc1)c1ccco1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)CCc1cc(I)c(O)c(I)c1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)COC(=O)c1cc(I)cc(I)c1O)C(F)(F)C(=O)[O-].O=C(OCCOCC(F)(F)C(=O)[O-])c1ccc(I)cc1I.O=C([O-])C(F)(F)COCCOc1c(I)cc(I)cc1I
• InChI: InChI=1S/C20H19F2IO7.C17H15F5I2O7.C15H14F2I2O7.C15H16F2I2O6.C15H16F2I2O5.C15H14F2I2O5.C12H10F2I2O5.C11H9F2I3O4/c1-11(2)17(20(21,22)19(26)27)30-16(24)10-15(14-4-3-9-28-14)29-18(25)12-5-7-13(23)8-6-12;1-6(2)13(16(18,19)14(27)28)31-11(25)5-10(30-15(29)17(20,21)22)7-3-8(23)12(26)9(24)4-7;1-6(2)12(15(16,17)14(23)24)26-10(20)5-25-13(22)8-3-7(18)4-9(19)11(8)21;1-6(2)13(15(16,17)14(23)24)25-11(21)5-10(20)7-3-8(18)12(22)9(19)4-7;2*1-7(2)13(15(16,17)14(22)23)24-11(20)4-3-8-5-9(18)12(21)10(19)6-8;13-12(14,11(18)19)6-20-3-4-21-10(17)8-2-1-7(15)5-9(8)16;12-11(13,10(17)18)5-19-1-2-20-9-7(15)3-6(14)4-8(9)16/h3-9,11,15,17H,10H2,1-2H3,(H,26,27);3-4,6,10,13,26H,5H2,1-2H3,(H,27,28);3-4,6,12,21H,5H2,1-2H3,(H,23,24);3-4,6,10,13,20,22H,5H2,1-2H3,(H,23,24);5-7,13,21H,3-4H2,1-2H3,(H,22,23);3-7,13,21H,1-2H3,(H,22,23);1-2,5H,3-4,6H2,(H,18,19);3-4H,1-2,5H2,(H,17,18)/p-8/b;;;;;4-3+
• InChIKey: RDSMBTWWBLGPTO-CSHQTKDRSA-F
• XLogP: 18.70
• TPSA: 746.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 46
• Rotatable Bonds: 58
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4674.54
LogP ≤ 5	18.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[3-(furan-2-yl)-3-(4-iodobenzoyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)propanoyloxy]-4-methylpentanoate;2,2-difluoro-3-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoate;3-[2-(2,4-diiodobenzoyl)oxyethoxy]-2,2-difluoropropanoate?

The IUPAC name of 2,2-difluoro-3-[3-(furan-2-yl)-3-(4-iodobenzoyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)propanoyloxy]-4-methylpentanoate;2,2-difluoro-3-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoate;3-[2-(2,4-diiodobenzoyl)oxyethoxy]-2,2-difluoropropanoate (CID 160596664) is 2,2-difluoro-3-[3-(furan-2-yl)-3-(4-iodobenzoyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)propanoyloxy]-4-methylpentanoate;2,2-difluoro-3-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoate;3-[2-(2,4-diiodobenzoyl)oxyethoxy]-2,2-difluoropropanoate.

What is the SMILES notation for 2,2-difluoro-3-[3-(furan-2-yl)-3-(4-iodobenzoyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)propanoyloxy]-4-methylpentanoate;2,2-difluoro-3-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoate;3-[2-(2,4-diiodobenzoyl)oxyethoxy]-2,2-difluoropropanoate?

The canonical SMILES for 2,2-difluoro-3-[3-(furan-2-yl)-3-(4-iodobenzoyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)propanoyloxy]-4-methylpentanoate;2,2-difluoro-3-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoate;3-[2-(2,4-diiodobenzoyl)oxyethoxy]-2,2-difluoropropanoate is CC(C)C(OC(=O)/C=C/c1cc(I)c(O)c(I)c1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)CC(O)c1cc(I)c(O)c(I)c1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)CC(OC(=O)C(F)(F)F)c1cc(I)c(O)c(I)c1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)CC(OC(=O)c1ccc(I)cc1)c1ccco1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)CCc1cc(I)c(O)c(I)c1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)COC(=O)c1cc(I)cc(I)c1O)C(F)(F)C(=O)[O-].O=C(OCCOCC(F)(F)C(=O)[O-])c1ccc(I)cc1I.O=C([O-])C(F)(F)COCCOc1c(I)cc(I)cc1I.

What is the InChIKey of 2,2-difluoro-3-[3-(furan-2-yl)-3-(4-iodobenzoyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)propanoyloxy]-4-methylpentanoate;2,2-difluoro-3-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoate;3-[2-(2,4-diiodobenzoyl)oxyethoxy]-2,2-difluoropropanoate?

The InChIKey is RDSMBTWWBLGPTO-CSHQTKDRSA-F. The full InChI is InChI=1S/C20H19F2IO7.C17H15F5I2O7.C15H14F2I2O7.C15H16F2I2O6.C15H16F2I2O5.C15H14F2I2O5.C12H10F2I2O5.C11H9F2I3O4/c1-11(2)17(20(21,22)19(26)27)30-16(24)10-15(14-4-3-9-28-14)29-18(25)12-5-7-13(23)8-6-12;1-6(2)13(16(18,19)14(27)28)31-11(25)5-10(30-15(29)17(20,21)22)7-3-8(23)12(26)9(24)4-7;1-6(2)12(15(16,17)14(23)24)26-10(20)5-25-13(22)8-3-7(18)4-9(19)11(8)21;1-6(2)13(15(16,17)14(23)24)25-11(21)5-10(20)7-3-8(18)12(22)9(19)4-7;2*1-7(2)13(15(16,17)14(22)23)24-11(20)4-3-8-5-9(18)12(21)10(19)6-8;13-12(14,11(18)19)6-20-3-4-21-10(17)8-2-1-7(15)5-9(8)16;12-11(13,10(17)18)5-19-1-2-20-9-7(15)3-6(14)4-8(9)16/h3-9,11,15,17H,10H2,1-2H3,(H,26,27);3-4,6,10,13,26H,5H2,1-2H3,(H,27,28);3-4,6,12,21H,5H2,1-2H3,(H,23,24);3-4,6,10,13,20,22H,5H2,1-2H3,(H,23,24);5-7,13,21H,3-4H2,1-2H3,(H,22,23);3-7,13,21H,1-2H3,(H,22,23);1-2,5H,3-4,6H2,(H,18,19);3-4H,1-2,5H2,(H,17,18)/p-8/b;;;;;4-3+;;.

What are the key properties of 2,2-difluoro-3-[3-(furan-2-yl)-3-(4-iodobenzoyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)propanoyloxy]-4-methylpentanoate;2,2-difluoro-3-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoate;3-[2-(2,4-diiodobenzoyl)oxyethoxy]-2,2-difluoropropanoate?

2,2-difluoro-3-[3-(furan-2-yl)-3-(4-iodobenzoyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)propanoyloxy]-4-methylpentanoate;2,2-difluoro-3-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoate;3-[2-(2,4-diiodobenzoyl)oxyethoxy]-2,2-difluoropropanoate has a molecular weight of 4674.54 g/mol, XLogP of 18.70, 58 rotatable bonds, 6 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-3-[3-(furan-2-yl)-3-(4-iodobenzoyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)propanoyloxy]-4-methylpentanoate;2,2-difluoro-3-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-(4-hydroxy-3,5-diiodophenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[3-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoate;3-[2-(2,4-diiodobenzoyl)oxyethoxy]-2,2-difluoropropanoate is sourced from PubChem (CID 160596664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).