2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoate

C85H56F14I15O31-7 — CID 160624295

About 2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoate

2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoate (PubChem CID 160624295) has the molecular formula C85H56F14I15O31-7 and a molecular weight of 3742.88 g/mol. Its IUPAC name is 2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoate.

Molecular Properties

• Compound Name: 2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoate
• PubChem CID: 160624295
• Molecular Formula: C85H56F14I15O31-7
• Molecular Weight: 3742.88 g/mol
• Exact Mass: 3741.83
• IUPAC Name: 2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoate
• SMILES: CC(C)C(OC(=O)c1cc(I)cc(I)c1I)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1cc(I)cc(I)c1O)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc(I)cc1)C(F)(F)C(=O)[O-].O=C(OC(c1ccc(O)cc1)C(F)(F)C(=O)[O-])c1cc(I)cc(I)c1I.O=C(OCC(F)(F)C(=O)[O-])c1cc(I)cc(I)c1I.O=C(OCC(F)(F)C(=O)[O-])c1cc(I)cc(I)c1O.O=C(OCC(F)(F)C(=O)[O-])c1ccc(I)cc1
• InChI: InChI=1S/C16H9F2I3O5.C13H11F2I3O4.C13H12F2I2O5.C13H13F2IO4.C10H5F2I3O4.C10H6F2I2O5.C10H7F2IO4/c17-16(18,15(24)25)13(7-1-3-9(22)4-2-7)26-14(23)10-5-8(19)6-11(20)12(10)21;2*1-5(2)10(13(14,15)12(20)21)22-11(19)7-3-6(16)4-8(17)9(7)18;1-7(2)10(13(14,15)12(18)19)20-11(17)8-3-5-9(16)6-4-8;2*11-10(12,9(17)18)3-19-8(16)5-1-4(13)2-6(14)7(5)15;11-10(12,9(15)16)5-17-8(14)6-1-3-7(13)4-2-6/h1-6,13,22H,(H,24,25);3-5,10H,1-2H3,(H,20,21);3-5,10,18H,1-2H3,(H,20,21);3-7,10H,1-2H3,(H,18,19);1-2H,3H2,(H,17,18);1-2,15H,3H2,(H,17,18);1-4H,5H2,(H,15,16)/p-7
• InChIKey: RHCCCLUQRQTOED-UHFFFAOYSA-G
• XLogP: 14.60
• TPSA: 525.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 32
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3742.88
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoate?

The IUPAC name of 2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoate (CID 160624295) is 2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoate.

What is the SMILES notation for 2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoate?

The canonical SMILES for 2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoate is CC(C)C(OC(=O)c1cc(I)cc(I)c1I)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1cc(I)cc(I)c1O)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc(I)cc1)C(F)(F)C(=O)[O-].O=C(OC(c1ccc(O)cc1)C(F)(F)C(=O)[O-])c1cc(I)cc(I)c1I.O=C(OCC(F)(F)C(=O)[O-])c1cc(I)cc(I)c1I.O=C(OCC(F)(F)C(=O)[O-])c1cc(I)cc(I)c1O.O=C(OCC(F)(F)C(=O)[O-])c1ccc(I)cc1.

What is the InChIKey of 2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoate?

The InChIKey is RHCCCLUQRQTOED-UHFFFAOYSA-G. The full InChI is InChI=1S/C16H9F2I3O5.C13H11F2I3O4.C13H12F2I2O5.C13H13F2IO4.C10H5F2I3O4.C10H6F2I2O5.C10H7F2IO4/c17-16(18,15(24)25)13(7-1-3-9(22)4-2-7)26-14(23)10-5-8(19)6-11(20)12(10)21;2*1-5(2)10(13(14,15)12(20)21)22-11(19)7-3-6(16)4-8(17)9(7)18;1-7(2)10(13(14,15)12(18)19)20-11(17)8-3-5-9(16)6-4-8;2*11-10(12,9(17)18)3-19-8(16)5-1-4(13)2-6(14)7(5)15;11-10(12,9(15)16)5-17-8(14)6-1-3-7(13)4-2-6/h1-6,13,22H,(H,24,25);3-5,10H,1-2H3,(H,20,21);3-5,10,18H,1-2H3,(H,20,21);3-7,10H,1-2H3,(H,18,19);1-2H,3H2,(H,17,18);1-2,15H,3H2,(H,17,18);1-4H,5H2,(H,15,16)/p-7.

What are the key properties of 2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoate?

2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoate has a molecular weight of 3742.88 g/mol, XLogP of 14.60, 32 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-iodobenzoyl)oxy-4-methylpentanoate;2,2-difluoro-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-4-methyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoate is sourced from PubChem (CID 160624295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).