2-[(3-carboxy-1-adamantyl)oxy]-2,2-difluoroacetate;2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate;2,2-difluoro-2-[(E)-4-(4-hydroxy-3,5-diiodophenyl)but-3-en-2-yl]oxyacetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)-1-phenylprop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-iodophenyl)prop-2-enoxy]acetate;2-[4-(2,4-dioxaspiro[5.5]undecan-3-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1,3-dithian-2-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1-ethylcyclopentyl)oxycarbonyl-2-fluorophenoxy]-2,2-difluoroacetate

C124H99F19I13O39S2-9 — CID 165097153

About 2-[(3-carboxy-1-adamantyl)oxy]-2,2-difluoroacetate;2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate;2,2-difluoro-2-[(E)-4-(4-hydroxy-3,5-diiodophenyl)but-3-en-2-yl]oxyacetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)-1-phenylprop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-iodophenyl)prop-2-enoxy]acetate;2-[4-(2,4-dioxaspiro[5.5]undecan-3-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1,3-dithian-2-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1-ethylcyclopentyl)oxycarbonyl-2-fluorophenoxy]-2,2-difluoroacetate

2-[(3-carboxy-1-adamantyl)oxy]-2,2-difluoroacetate;2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate;2,2-difluoro-2-[(E)-4-(4-hydroxy-3,5-diiodophenyl)but-3-en-2-yl]oxyacetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)-1-phenylprop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-iodophenyl)prop-2-enoxy]acetate;2-[4-(2,4-dioxaspiro[5.5]undecan-3-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1,3-dithian-2-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1-ethylcyclopentyl)oxycarbonyl-2-fluorophenoxy]-2,2-difluoroacetate (PubChem CID 165097153) has the molecular formula C124H99F19I13O39S2-9 and a molecular weight of 4287.96 g/mol. Its IUPAC name is 2-[(3-carboxy-1-adamantyl)oxy]-2,2-difluoroacetate;2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate;2,2-difluoro-2-[(E)-4-(4-hydroxy-3,5-diiodophenyl)but-3-en-2-yl]oxyacetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)-1-phenylprop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-iodophenyl)prop-2-enoxy]acetate;2-[4-(2,4-dioxaspiro[5.5]undecan-3-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1,3-dithian-2-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1-ethylcyclopentyl)oxycarbonyl-2-fluorophenoxy]-2,2-difluoroacetate.

Molecular Properties

• Compound Name: 2-[(3-carboxy-1-adamantyl)oxy]-2,2-difluoroacetate;2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate;2,2-difluoro-2-[(E)-4-(4-hydroxy-3,5-diiodophenyl)but-3-en-2-yl]oxyacetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)-1-phenylprop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-iodophenyl)prop-2-enoxy]acetate;2-[4-(2,4-dioxaspiro[5.5]undecan-3-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1,3-dithian-2-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1-ethylcyclopentyl)oxycarbonyl-2-fluorophenoxy]-2,2-difluoroacetate
• PubChem CID: 165097153
• Molecular Formula: C124H99F19I13O39S2-9
• Molecular Weight: 4287.96 g/mol
• Exact Mass: 4286.25
• IUPAC Name: 2-[(3-carboxy-1-adamantyl)oxy]-2,2-difluoroacetate;2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate;2,2-difluoro-2-[(E)-4-(4-hydroxy-3,5-diiodophenyl)but-3-en-2-yl]oxyacetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)-1-phenylprop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-iodophenyl)prop-2-enoxy]acetate;2-[4-(2,4-dioxaspiro[5.5]undecan-3-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1,3-dithian-2-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1-ethylcyclopentyl)oxycarbonyl-2-fluorophenoxy]-2,2-difluoroacetate
• SMILES: CC(/C=C/c1cc(I)c(O)c(I)c1)OC(F)(F)C(=O)[O-].CCC1(OC(=O)c2ccc(OC(F)(F)C(=O)[O-])c(F)c2)CCCC1.O=C(O)C12CC3CC(CC(OC(F)(F)C(=O)[O-])(C3)C1)C2.O=C(Oc1ccc(OC(F)(F)C(=O)[O-])cc1)c1cc(I)cc(I)c1O.O=C([O-])C(F)(F)OC(/C=C/c1cc(I)c(O)c(I)c1)c1ccccc1.O=C([O-])C(F)(F)OC/C=C/c1cc(I)c(O)c(I)c1.O=C([O-])C(F)(F)OC/C=C/c1ccc(I)cc1.O=C([O-])C(F)(F)Oc1c(I)cc(C2OCC3(CCCCC3)CO2)cc1I.O=C([O-])C(F)(F)Oc1c(I)cc(C2SCCCS2)cc1I
• InChI: InChI=1S/C17H18F2I2O5.C17H12F2I2O4.C16H17F3O5.C15H8F2I2O6.C13H16F2O5.C12H10F2I2O4.C12H10F2I2O3S2.C11H8F2I2O4.C11H9F2IO3/c18-17(19,15(22)23)26-13-11(20)6-10(7-12(13)21)14-24-8-16(9-25-14)4-2-1-3-5-16;18-17(19,16(23)24)25-14(11-4-2-1-3-5-11)7-6-10-8-12(20)15(22)13(21)9-10;1-2-15(7-3-4-8-15)24-13(20)10-5-6-12(11(17)9-10)23-16(18,19)14(21)22;16-15(17,14(22)23)25-9-3-1-8(2-4-9)24-13(21)10-5-7(18)6-11(19)12(10)20;14-13(15,10(18)19)20-12-4-7-1-8(5-12)3-11(2-7,6-12)9(16)17;1-6(20-12(13,14)11(18)19)2-3-7-4-8(15)10(17)9(16)5-7;13-12(14,11(17)18)19-9-7(15)4-6(5-8(9)16)10-20-2-1-3-21-10;12-11(13,10(17)18)19-3-1-2-6-4-7(14)9(16)8(15)5-6;12-11(13,10(15)16)17-7-1-2-8-3-5-9(14)6-4-8/h6-7,14H,1-5,8-9H2,(H,22,23);1-9,14,22H,(H,23,24);5-6,9H,2-4,7-8H2,1H3,(H,21,22);1-6,20H,(H,22,23);7-8H,1-6H2,(H,16,17)(H,18,19);2-6,17H,1H3,(H,18,19);4-5,10H,1-3H2,(H,17,18);1-2,4-5,16H,3H2,(H,17,18);1-6H,7H2,(H,15,16)/p-9/b;7-6+;;;;3-2+;;2*2-1+
• InChIKey: XRWFLRVKXBAGHU-VDXBWVPZSA-E
• XLogP: 22.55
• TPSA: 633.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 40
• Rotatable Bonds: 44
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4287.96
LogP ≤ 5	22.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carboxy-1-adamantyl)oxy]-2,2-difluoroacetate;2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate;2,2-difluoro-2-[(E)-4-(4-hydroxy-3,5-diiodophenyl)but-3-en-2-yl]oxyacetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)-1-phenylprop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-iodophenyl)prop-2-enoxy]acetate;2-[4-(2,4-dioxaspiro[5.5]undecan-3-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1,3-dithian-2-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1-ethylcyclopentyl)oxycarbonyl-2-fluorophenoxy]-2,2-difluoroacetate?

The IUPAC name of 2-[(3-carboxy-1-adamantyl)oxy]-2,2-difluoroacetate;2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate;2,2-difluoro-2-[(E)-4-(4-hydroxy-3,5-diiodophenyl)but-3-en-2-yl]oxyacetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)-1-phenylprop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-iodophenyl)prop-2-enoxy]acetate;2-[4-(2,4-dioxaspiro[5.5]undecan-3-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1,3-dithian-2-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1-ethylcyclopentyl)oxycarbonyl-2-fluorophenoxy]-2,2-difluoroacetate (CID 165097153) is 2-[(3-carboxy-1-adamantyl)oxy]-2,2-difluoroacetate;2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate;2,2-difluoro-2-[(E)-4-(4-hydroxy-3,5-diiodophenyl)but-3-en-2-yl]oxyacetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)-1-phenylprop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-iodophenyl)prop-2-enoxy]acetate;2-[4-(2,4-dioxaspiro[5.5]undecan-3-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1,3-dithian-2-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1-ethylcyclopentyl)oxycarbonyl-2-fluorophenoxy]-2,2-difluoroacetate.

What is the SMILES notation for 2-[(3-carboxy-1-adamantyl)oxy]-2,2-difluoroacetate;2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate;2,2-difluoro-2-[(E)-4-(4-hydroxy-3,5-diiodophenyl)but-3-en-2-yl]oxyacetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)-1-phenylprop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-iodophenyl)prop-2-enoxy]acetate;2-[4-(2,4-dioxaspiro[5.5]undecan-3-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1,3-dithian-2-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1-ethylcyclopentyl)oxycarbonyl-2-fluorophenoxy]-2,2-difluoroacetate?

The canonical SMILES for 2-[(3-carboxy-1-adamantyl)oxy]-2,2-difluoroacetate;2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate;2,2-difluoro-2-[(E)-4-(4-hydroxy-3,5-diiodophenyl)but-3-en-2-yl]oxyacetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)-1-phenylprop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-iodophenyl)prop-2-enoxy]acetate;2-[4-(2,4-dioxaspiro[5.5]undecan-3-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1,3-dithian-2-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1-ethylcyclopentyl)oxycarbonyl-2-fluorophenoxy]-2,2-difluoroacetate is CC(/C=C/c1cc(I)c(O)c(I)c1)OC(F)(F)C(=O)[O-].CCC1(OC(=O)c2ccc(OC(F)(F)C(=O)[O-])c(F)c2)CCCC1.O=C(O)C12CC3CC(CC(OC(F)(F)C(=O)[O-])(C3)C1)C2.O=C(Oc1ccc(OC(F)(F)C(=O)[O-])cc1)c1cc(I)cc(I)c1O.O=C([O-])C(F)(F)OC(/C=C/c1cc(I)c(O)c(I)c1)c1ccccc1.O=C([O-])C(F)(F)OC/C=C/c1cc(I)c(O)c(I)c1.O=C([O-])C(F)(F)OC/C=C/c1ccc(I)cc1.O=C([O-])C(F)(F)Oc1c(I)cc(C2OCC3(CCCCC3)CO2)cc1I.O=C([O-])C(F)(F)Oc1c(I)cc(C2SCCCS2)cc1I.

What is the InChIKey of 2-[(3-carboxy-1-adamantyl)oxy]-2,2-difluoroacetate;2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate;2,2-difluoro-2-[(E)-4-(4-hydroxy-3,5-diiodophenyl)but-3-en-2-yl]oxyacetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)-1-phenylprop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-iodophenyl)prop-2-enoxy]acetate;2-[4-(2,4-dioxaspiro[5.5]undecan-3-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1,3-dithian-2-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1-ethylcyclopentyl)oxycarbonyl-2-fluorophenoxy]-2,2-difluoroacetate?

The InChIKey is XRWFLRVKXBAGHU-VDXBWVPZSA-E. The full InChI is InChI=1S/C17H18F2I2O5.C17H12F2I2O4.C16H17F3O5.C15H8F2I2O6.C13H16F2O5.C12H10F2I2O4.C12H10F2I2O3S2.C11H8F2I2O4.C11H9F2IO3/c18-17(19,15(22)23)26-13-11(20)6-10(7-12(13)21)14-24-8-16(9-25-14)4-2-1-3-5-16;18-17(19,16(23)24)25-14(11-4-2-1-3-5-11)7-6-10-8-12(20)15(22)13(21)9-10;1-2-15(7-3-4-8-15)24-13(20)10-5-6-12(11(17)9-10)23-16(18,19)14(21)22;16-15(17,14(22)23)25-9-3-1-8(2-4-9)24-13(21)10-5-7(18)6-11(19)12(10)20;14-13(15,10(18)19)20-12-4-7-1-8(5-12)3-11(2-7,6-12)9(16)17;1-6(20-12(13,14)11(18)19)2-3-7-4-8(15)10(17)9(16)5-7;13-12(14,11(17)18)19-9-7(15)4-6(5-8(9)16)10-20-2-1-3-21-10;12-11(13,10(17)18)19-3-1-2-6-4-7(14)9(16)8(15)5-6;12-11(13,10(15)16)17-7-1-2-8-3-5-9(14)6-4-8/h6-7,14H,1-5,8-9H2,(H,22,23);1-9,14,22H,(H,23,24);5-6,9H,2-4,7-8H2,1H3,(H,21,22);1-6,20H,(H,22,23);7-8H,1-6H2,(H,16,17)(H,18,19);2-6,17H,1H3,(H,18,19);4-5,10H,1-3H2,(H,17,18);1-2,4-5,16H,3H2,(H,17,18);1-6H,7H2,(H,15,16)/p-9/b;7-6+;;;;3-2+;;2*2-1+.

What are the key properties of 2-[(3-carboxy-1-adamantyl)oxy]-2,2-difluoroacetate;2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate;2,2-difluoro-2-[(E)-4-(4-hydroxy-3,5-diiodophenyl)but-3-en-2-yl]oxyacetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)-1-phenylprop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-iodophenyl)prop-2-enoxy]acetate;2-[4-(2,4-dioxaspiro[5.5]undecan-3-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1,3-dithian-2-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1-ethylcyclopentyl)oxycarbonyl-2-fluorophenoxy]-2,2-difluoroacetate?

2-[(3-carboxy-1-adamantyl)oxy]-2,2-difluoroacetate;2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate;2,2-difluoro-2-[(E)-4-(4-hydroxy-3,5-diiodophenyl)but-3-en-2-yl]oxyacetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)-1-phenylprop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-iodophenyl)prop-2-enoxy]acetate;2-[4-(2,4-dioxaspiro[5.5]undecan-3-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1,3-dithian-2-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1-ethylcyclopentyl)oxycarbonyl-2-fluorophenoxy]-2,2-difluoroacetate has a molecular weight of 4287.96 g/mol, XLogP of 22.55, 44 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-carboxy-1-adamantyl)oxy]-2,2-difluoroacetate;2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate;2,2-difluoro-2-[(E)-4-(4-hydroxy-3,5-diiodophenyl)but-3-en-2-yl]oxyacetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)-1-phenylprop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-iodophenyl)prop-2-enoxy]acetate;2-[4-(2,4-dioxaspiro[5.5]undecan-3-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1,3-dithian-2-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1-ethylcyclopentyl)oxycarbonyl-2-fluorophenoxy]-2,2-difluoroacetate is sourced from PubChem (CID 165097153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).