3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2-methoxyethoxy)benzoyl]oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoro-3-phenylpropanoate

C54H34F9I6O17-3 — CID 158935412

About 3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2-methoxyethoxy)benzoyl]oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoro-3-phenylpropanoate

3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2-methoxyethoxy)benzoyl]oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoro-3-phenylpropanoate (PubChem CID 158935412) has the molecular formula C54H34F9I6O17-3 and a molecular weight of 1887.25 g/mol. Its IUPAC name is 3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2-methoxyethoxy)benzoyl]oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoro-3-phenylpropanoate.

Molecular Properties

• Compound Name: 3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2-methoxyethoxy)benzoyl]oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoro-3-phenylpropanoate
• PubChem CID: 158935412
• Molecular Formula: C54H34F9I6O17-3
• Molecular Weight: 1887.25 g/mol
• Exact Mass: 1886.59
• IUPAC Name: 3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2-methoxyethoxy)benzoyl]oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoro-3-phenylpropanoate
• SMILES: COCCOc1c(I)cc(I)cc1C(=O)OC(c1ccccc1)C(F)(F)C(=O)[O-].COc1c(I)cc(I)cc1C(=O)OC(c1ccccc1)C(F)(F)C(=O)[O-].O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1cc(I)cc(I)c1OC(=O)C(F)(F)F
• InChI: InChI=1S/C19H16F2I2O6.C18H9F5I2O6.C17H12F2I2O5/c1-27-7-8-28-15-13(9-12(22)10-14(15)23)17(24)29-16(19(20,21)18(25)26)11-5-3-2-4-6-11;19-17(20,15(27)28)13(8-4-2-1-3-5-8)31-14(26)10-6-9(24)7-11(25)12(10)30-16(29)18(21,22)23;1-25-13-11(7-10(20)8-12(13)21)15(22)26-14(17(18,19)16(23)24)9-5-3-2-4-6-9/h2-6,9-10,16H,7-8H2,1H3,(H,25,26);1-7,13H,(H,27,28);2-8,14H,1H3,(H,23,24)/p-3
• InChIKey: JJOVIGHCALGBIU-UHFFFAOYSA-K
• XLogP: 10.04
• TPSA: 253.28 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1887.25
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2-methoxyethoxy)benzoyl]oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoro-3-phenylpropanoate?

The IUPAC name of 3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2-methoxyethoxy)benzoyl]oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoro-3-phenylpropanoate (CID 158935412) is 3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2-methoxyethoxy)benzoyl]oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoro-3-phenylpropanoate.

What is the SMILES notation for 3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2-methoxyethoxy)benzoyl]oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoro-3-phenylpropanoate?

The canonical SMILES for 3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2-methoxyethoxy)benzoyl]oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoro-3-phenylpropanoate is COCCOc1c(I)cc(I)cc1C(=O)OC(c1ccccc1)C(F)(F)C(=O)[O-].COc1c(I)cc(I)cc1C(=O)OC(c1ccccc1)C(F)(F)C(=O)[O-].O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1cc(I)cc(I)c1OC(=O)C(F)(F)F.

What is the InChIKey of 3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2-methoxyethoxy)benzoyl]oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoro-3-phenylpropanoate?

The InChIKey is JJOVIGHCALGBIU-UHFFFAOYSA-K. The full InChI is InChI=1S/C19H16F2I2O6.C18H9F5I2O6.C17H12F2I2O5/c1-27-7-8-28-15-13(9-12(22)10-14(15)23)17(24)29-16(19(20,21)18(25)26)11-5-3-2-4-6-11;19-17(20,15(27)28)13(8-4-2-1-3-5-8)31-14(26)10-6-9(24)7-11(25)12(10)30-16(29)18(21,22)23;1-25-13-11(7-10(20)8-12(13)21)15(22)26-14(17(18,19)16(23)24)9-5-3-2-4-6-9/h2-6,9-10,16H,7-8H2,1H3,(H,25,26);1-7,13H,(H,27,28);2-8,14H,1H3,(H,23,24)/p-3.

What are the key properties of 3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2-methoxyethoxy)benzoyl]oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoro-3-phenylpropanoate?

3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2-methoxyethoxy)benzoyl]oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoro-3-phenylpropanoate has a molecular weight of 1887.25 g/mol, XLogP of 10.04, 21 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-diiodo-2-methoxybenzoyl)oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2-methoxyethoxy)benzoyl]oxy-2,2-difluoro-3-phenylpropanoate;3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoro-3-phenylpropanoate is sourced from PubChem (CID 158935412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).