2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(3-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(2,3,4,5,6-pentaiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5,6-tetraiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,4,6-triiodobenzoyl)oxypentanoate;3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate;3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoropropanoate

C128H103F20I23O42-10 — CID 158017620

About 2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(3-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(2,3,4,5,6-pentaiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5,6-tetraiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,4,6-triiodobenzoyl)oxypentanoate;3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate;3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoropropanoate

2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(3-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(2,3,4,5,6-pentaiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5,6-tetraiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,4,6-triiodobenzoyl)oxypentanoate;3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate;3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoropropanoate (PubChem CID 158017620) has the molecular formula C128H103F20I23O42-10 and a molecular weight of 5611.94 g/mol. Its IUPAC name is 2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(3-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(2,3,4,5,6-pentaiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5,6-tetraiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,4,6-triiodobenzoyl)oxypentanoate;3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate;3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoropropanoate.

Molecular Properties

• Compound Name: 2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(3-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(2,3,4,5,6-pentaiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5,6-tetraiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,4,6-triiodobenzoyl)oxypentanoate;3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate;3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoropropanoate
• PubChem CID: 158017620
• Molecular Formula: C128H103F20I23O42-10
• Molecular Weight: 5611.94 g/mol
• Exact Mass: 5610.37
• IUPAC Name: 2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(3-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(2,3,4,5,6-pentaiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5,6-tetraiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,4,6-triiodobenzoyl)oxypentanoate;3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate;3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoropropanoate
• SMILES: CC(C)C(OC(=O)c1c(I)c(I)c(I)c(I)c1I)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1c(I)c(I)cc(I)c1I)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1c(I)cc(I)cc1I)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1cc(I)cc(I)c1I)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc(I)c(O)c1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc(I)cc1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc(I)cc1I)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1cccc(I)c1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccccc1I)C(F)(F)C(=O)[O-].COc1c(I)cc(I)cc1C(=O)OCC(F)(F)C(=O)[O-]
• InChI: InChI=1S/C13H9F2I5O4.C13H10F2I4O4.2C13H11F2I3O4.C13H12F2I2O4.C13H13F2IO5.3C13H13F2IO4.C11H8F2I2O5/c1-3(2)10(13(14,15)12(22)23)24-11(21)4-5(16)7(18)9(20)8(19)6(4)17;1-4(2)10(13(14,15)12(21)22)23-11(20)7-8(18)5(16)3-6(17)9(7)19;1-5(2)10(13(14,15)12(20)21)22-11(19)9-7(17)3-6(16)4-8(9)18;1-5(2)10(13(14,15)12(20)21)22-11(19)7-3-6(16)4-8(17)9(7)18;1-6(2)10(13(14,15)12(19)20)21-11(18)8-4-3-7(16)5-9(8)17;1-6(2)10(13(14,15)12(19)20)21-11(18)7-3-4-8(16)9(17)5-7;1-7(2)10(13(14,15)12(18)19)20-11(17)8-3-5-9(16)6-4-8;1-7(2)10(13(14,15)12(18)19)20-11(17)8-4-3-5-9(16)6-8;1-7(2)10(13(14,15)12(18)19)20-11(17)8-5-3-4-6-9(8)16;1-19-8-6(2-5(14)3-7(8)15)9(16)20-4-11(12,13)10(17)18/h3,10H,1-2H3,(H,22,23);3-4,10H,1-2H3,(H,21,22);2*3-5,10H,1-2H3,(H,20,21);3-6,10H,1-2H3,(H,19,20);3-6,10,17H,1-2H3,(H,19,20);3*3-7,10H,1-2H3,(H,18,19);2-3H,4H2,1H3,(H,17,18)/p-10
• InChIKey: FFQXVNBWXDYFBV-UHFFFAOYSA-D
• XLogP: 25.13
• TPSA: 693.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 42
• Rotatable Bonds: 50
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5611.94
LogP ≤ 5	25.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(3-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(2,3,4,5,6-pentaiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5,6-tetraiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,4,6-triiodobenzoyl)oxypentanoate;3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate;3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoropropanoate?

The IUPAC name of 2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(3-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(2,3,4,5,6-pentaiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5,6-tetraiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,4,6-triiodobenzoyl)oxypentanoate;3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate;3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoropropanoate (CID 158017620) is 2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(3-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(2,3,4,5,6-pentaiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5,6-tetraiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,4,6-triiodobenzoyl)oxypentanoate;3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate;3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoropropanoate.

What is the SMILES notation for 2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(3-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(2,3,4,5,6-pentaiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5,6-tetraiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,4,6-triiodobenzoyl)oxypentanoate;3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate;3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoropropanoate?

The canonical SMILES for 2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(3-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(2,3,4,5,6-pentaiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5,6-tetraiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,4,6-triiodobenzoyl)oxypentanoate;3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate;3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoropropanoate is CC(C)C(OC(=O)c1c(I)c(I)c(I)c(I)c1I)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1c(I)c(I)cc(I)c1I)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1c(I)cc(I)cc1I)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1cc(I)cc(I)c1I)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc(I)c(O)c1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc(I)cc1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc(I)cc1I)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1cccc(I)c1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccccc1I)C(F)(F)C(=O)[O-].COc1c(I)cc(I)cc1C(=O)OCC(F)(F)C(=O)[O-].

What is the InChIKey of 2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(3-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(2,3,4,5,6-pentaiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5,6-tetraiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,4,6-triiodobenzoyl)oxypentanoate;3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate;3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoropropanoate?

The InChIKey is FFQXVNBWXDYFBV-UHFFFAOYSA-D. The full InChI is InChI=1S/C13H9F2I5O4.C13H10F2I4O4.2C13H11F2I3O4.C13H12F2I2O4.C13H13F2IO5.3C13H13F2IO4.C11H8F2I2O5/c1-3(2)10(13(14,15)12(22)23)24-11(21)4-5(16)7(18)9(20)8(19)6(4)17;1-4(2)10(13(14,15)12(21)22)23-11(20)7-8(18)5(16)3-6(17)9(7)19;1-5(2)10(13(14,15)12(20)21)22-11(19)9-7(17)3-6(16)4-8(9)18;1-5(2)10(13(14,15)12(20)21)22-11(19)7-3-6(16)4-8(17)9(7)18;1-6(2)10(13(14,15)12(19)20)21-11(18)8-4-3-7(16)5-9(8)17;1-6(2)10(13(14,15)12(19)20)21-11(18)7-3-4-8(16)9(17)5-7;1-7(2)10(13(14,15)12(18)19)20-11(17)8-3-5-9(16)6-4-8;1-7(2)10(13(14,15)12(18)19)20-11(17)8-4-3-5-9(16)6-8;1-7(2)10(13(14,15)12(18)19)20-11(17)8-5-3-4-6-9(8)16;1-19-8-6(2-5(14)3-7(8)15)9(16)20-4-11(12,13)10(17)18/h3,10H,1-2H3,(H,22,23);3-4,10H,1-2H3,(H,21,22);2*3-5,10H,1-2H3,(H,20,21);3-6,10H,1-2H3,(H,19,20);3-6,10,17H,1-2H3,(H,19,20);3*3-7,10H,1-2H3,(H,18,19);2-3H,4H2,1H3,(H,17,18)/p-10.

What are the key properties of 2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(3-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(2,3,4,5,6-pentaiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5,6-tetraiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,4,6-triiodobenzoyl)oxypentanoate;3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate;3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoropropanoate?

2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(3-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(2,3,4,5,6-pentaiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5,6-tetraiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,4,6-triiodobenzoyl)oxypentanoate;3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate;3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoropropanoate has a molecular weight of 5611.94 g/mol, XLogP of 25.13, 50 rotatable bonds, 1 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(3-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-(2,3,4,5,6-pentaiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5,6-tetraiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-4-methyl-3-(2,4,6-triiodobenzoyl)oxypentanoate;3-(2,4-diiodobenzoyl)oxy-2,2-difluoro-4-methylpentanoate;3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoropropanoate is sourced from PubChem (CID 158017620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).