2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-2,6-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-[4-iodo-2-(trifluoromethyl)benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-phenyl-3-(2,3,5,6-tetraiodobenzoyl)oxypropanoate

C113H59F17I17O32-7 — CID 157087612

IUPAC2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-2,6-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-[4-iodo-2-(trifluoromethyl)benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-phenyl-3-(2,3,5,6-tetraiodobenzoyl)oxypropanoate
SMILESO=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1c(I)c(I)c(I)c(I)c1I.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1c(I)c(I)cc(I)c1I.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1c(I)cc(O)cc1I.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1cc(I)c(O)c(I)c1.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1cc(I)cc(I)c1O.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1ccc(I)c(O)c1.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1ccc(I)cc1C(F)(F)F
InChIInChI=1S/C17H10F5IO4.C16H7F2I5O4.C16H8F2I4O4.3C16H10F2I2O5.C16H11F2IO5/c18-16(19,15(25)26)13(9-4-2-1-3-5-9)27-14(24)11-7-6-10(23)8-12(11)17(20,21)22;17-16(18,15(25)26)13(6-4-2-1-3-5-6)27-14(24)7-8(19)10(21)12(23)11(22)9(7)20;17-16(18,15(24)25)13(7-4-2-1-3-5-7)26-14(23)10-11(21)8(19)6-9(20)12(10)22;17-16(18,15(23)24)13(8-4-2-1-3-5-8)25-14(22)12-10(19)6-9(21)7-11(12)20;17-16(18,15(23)24)13(8-4-2-1-3-5-8)25-14(22)10-6-9(19)7-11(20)12(10)21;17-16(18,15(23)24)13(8-4-2-1-3-5-8)25-14(22)9-6-10(19)12(21)11(20)7-9;17-16(18,15(22)23)13(9-4-2-1-3-5-9)24-14(21)10-6-7-11(19)12(20)8-10/h1-8,13H,(H,25,26);1-5,13H,(H,25,26);1-6,13H,(H,24,25);3*1-7,13,21H,(H,23,24);1-8,13,20H,(H,22,23)/p-7
InChIKeyAEGUGRZZKSKHFK-UHFFFAOYSA-G
MW4409.02 g/mol
LogP23.91
Rot. Bonds35

About 2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-2,6-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-[4-iodo-2-(trifluoromethyl)benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-phenyl-3-(2,3,5,6-tetraiodobenzoyl)oxypropanoate

2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-2,6-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-[4-iodo-2-(trifluoromethyl)benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-phenyl-3-(2,3,5,6-tetraiodobenzoyl)oxypropanoate (PubChem CID 157087612) has the molecular formula C113H59F17I17O32-7 and a molecular weight of 4409.02 g/mol. Its IUPAC name is 2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-2,6-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-[4-iodo-2-(trifluoromethyl)benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-phenyl-3-(2,3,5,6-tetraiodobenzoyl)oxypropanoate.

Molecular Properties

Compound Name2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-2,6-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-[4-iodo-2-(trifluoromethyl)benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-phenyl-3-(2,3,5,6-tetraiodobenzoyl)oxypropanoate
PubChem CID157087612
Molecular FormulaC113H59F17I17O32-7
Molecular Weight4409.02 g/mol
Exact Mass4407.65
IUPAC Name2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-2,6-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-[4-iodo-2-(trifluoromethyl)benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-phenyl-3-(2,3,5,6-tetraiodobenzoyl)oxypropanoate
SMILESO=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1c(I)c(I)c(I)c(I)c1I.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1c(I)c(I)cc(I)c1I.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1c(I)cc(O)cc1I.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1cc(I)c(O)c(I)c1.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1cc(I)cc(I)c1O.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1ccc(I)c(O)c1.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1ccc(I)cc1C(F)(F)F
InChIInChI=1S/C17H10F5IO4.C16H7F2I5O4.C16H8F2I4O4.3C16H10F2I2O5.C16H11F2IO5/c18-16(19,15(25)26)13(9-4-2-1-3-5-9)27-14(24)11-7-6-10(23)8-12(11)17(20,21)22;17-16(18,15(25)26)13(6-4-2-1-3-5-6)27-14(24)7-8(19)10(21)12(23)11(22)9(7)20;17-16(18,15(24)25)13(7-4-2-1-3-5-7)26-14(23)10-11(21)8(19)6-9(20)12(10)22;17-16(18,15(23)24)13(8-4-2-1-3-5-8)25-14(22)12-10(19)6-9(21)7-11(12)20;17-16(18,15(23)24)13(8-4-2-1-3-5-8)25-14(22)10-6-9(19)7-11(20)12(10)21;17-16(18,15(23)24)13(8-4-2-1-3-5-8)25-14(22)9-6-10(19)12(21)11(20)7-9;17-16(18,15(22)23)13(9-4-2-1-3-5-9)24-14(21)10-6-7-11(19)12(20)8-10/h1-8,13H,(H,25,26);1-5,13H,(H,25,26);1-6,13H,(H,24,25);3*1-7,13,21H,(H,23,24);1-8,13,20H,(H,22,23)/p-7
InChIKeyAEGUGRZZKSKHFK-UHFFFAOYSA-G
XLogP23.91
TPSA545.93 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds35
Heavy Atoms179
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004409.02
LogP ≤ 523.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

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'}

Analyze 2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-2,6-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-[4-iodo-2-(trifluoromethyl)benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-phenyl-3-(2,3,5,6-tetraiodobenzoyl)oxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-2,6-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-[4-iodo-2-(trifluoromethyl)benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-phenyl-3-(2,3,5,6-tetraiodobenzoyl)oxypropanoate?
The IUPAC name of 2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-2,6-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-[4-iodo-2-(trifluoromethyl)benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-phenyl-3-(2,3,5,6-tetraiodobenzoyl)oxypropanoate (CID 157087612) is 2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-2,6-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-[4-iodo-2-(trifluoromethyl)benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-phenyl-3-(2,3,5,6-tetraiodobenzoyl)oxypropanoate.
What is the SMILES notation for 2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-2,6-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-[4-iodo-2-(trifluoromethyl)benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-phenyl-3-(2,3,5,6-tetraiodobenzoyl)oxypropanoate?
The canonical SMILES for 2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-2,6-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-[4-iodo-2-(trifluoromethyl)benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-phenyl-3-(2,3,5,6-tetraiodobenzoyl)oxypropanoate is O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1c(I)c(I)c(I)c(I)c1I.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1c(I)c(I)cc(I)c1I.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1c(I)cc(O)cc1I.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1cc(I)c(O)c(I)c1.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1cc(I)cc(I)c1O.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1ccc(I)c(O)c1.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])c1ccc(I)cc1C(F)(F)F.
What is the InChIKey of 2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-2,6-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-[4-iodo-2-(trifluoromethyl)benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-phenyl-3-(2,3,5,6-tetraiodobenzoyl)oxypropanoate?
The InChIKey is AEGUGRZZKSKHFK-UHFFFAOYSA-G. The full InChI is InChI=1S/C17H10F5IO4.C16H7F2I5O4.C16H8F2I4O4.3C16H10F2I2O5.C16H11F2IO5/c18-16(19,15(25)26)13(9-4-2-1-3-5-9)27-14(24)11-7-6-10(23)8-12(11)17(20,21)22;17-16(18,15(25)26)13(6-4-2-1-3-5-6)27-14(24)7-8(19)10(21)12(23)11(22)9(7)20;17-16(18,15(24)25)13(7-4-2-1-3-5-7)26-14(23)10-11(21)8(19)6-9(20)12(10)22;17-16(18,15(23)24)13(8-4-2-1-3-5-8)25-14(22)12-10(19)6-9(21)7-11(12)20;17-16(18,15(23)24)13(8-4-2-1-3-5-8)25-14(22)10-6-9(19)7-11(20)12(10)21;17-16(18,15(23)24)13(8-4-2-1-3-5-8)25-14(22)9-6-10(19)12(21)11(20)7-9;17-16(18,15(22)23)13(9-4-2-1-3-5-9)24-14(21)10-6-7-11(19)12(20)8-10/h1-8,13H,(H,25,26);1-5,13H,(H,25,26);1-6,13H,(H,24,25);3*1-7,13,21H,(H,23,24);1-8,13,20H,(H,22,23)/p-7.
What are the key properties of 2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-2,6-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-[4-iodo-2-(trifluoromethyl)benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-phenyl-3-(2,3,5,6-tetraiodobenzoyl)oxypropanoate?
2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-2,6-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-[4-iodo-2-(trifluoromethyl)benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-phenyl-3-(2,3,5,6-tetraiodobenzoyl)oxypropanoate has a molecular weight of 4409.02 g/mol, XLogP of 23.91, 35 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-2,6-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-(3-hydroxy-4-iodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-[4-iodo-2-(trifluoromethyl)benzoyl]oxy-3-phenylpropanoate;2,2-difluoro-3-(2,3,4,5,6-pentaiodobenzoyl)oxy-3-phenylpropanoate;2,2-difluoro-3-phenyl-3-(2,3,5,6-tetraiodobenzoyl)oxypropanoate is sourced from PubChem (CID 157087612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).