3-acetyloxy-2,2-difluoro-3-(4-fluorophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(5-iodofuran-2-yl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-iodophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(4-oxoadamantane-1-carbonyl)oxypropanoate

C97H88F15I2O34-7 — CID 164981969

About 3-acetyloxy-2,2-difluoro-3-(4-fluorophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(5-iodofuran-2-yl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-iodophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(4-oxoadamantane-1-carbonyl)oxypropanoate

3-acetyloxy-2,2-difluoro-3-(4-fluorophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(5-iodofuran-2-yl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-iodophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(4-oxoadamantane-1-carbonyl)oxypropanoate (PubChem CID 164981969) has the molecular formula C97H88F15I2O34-7 and a molecular weight of 2336.51 g/mol. Its IUPAC name is 3-acetyloxy-2,2-difluoro-3-(4-fluorophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(5-iodofuran-2-yl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-iodophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(4-oxoadamantane-1-carbonyl)oxypropanoate.

Molecular Properties

• Compound Name: 3-acetyloxy-2,2-difluoro-3-(4-fluorophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(5-iodofuran-2-yl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-iodophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(4-oxoadamantane-1-carbonyl)oxypropanoate
• PubChem CID: 164981969
• Molecular Formula: C97H88F15I2O34-7
• Molecular Weight: 2336.51 g/mol
• Exact Mass: 2335.30
• IUPAC Name: 3-acetyloxy-2,2-difluoro-3-(4-fluorophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(5-iodofuran-2-yl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-iodophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(4-oxoadamantane-1-carbonyl)oxypropanoate
• SMILES: CC(=O)OC(c1ccc(F)cc1)C(F)(F)C(=O)[O-].CC(=O)OC(c1ccc(I)cc1)C(F)(F)C(=O)[O-].CC(=O)OC(c1ccc(I)o1)C(F)(F)C(=O)[O-].CC(=O)OC(c1ccc(O)cc1)C(F)(F)C(=O)[O-].CC(=O)OC(c1ccc(OC(C)(C)C)cc1)C(F)(F)C(=O)[O-].O=C(OC(c1ccc(O)cc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C1C2CC3CC1CC(C(=O)OC(c1ccc(O)cc1)C(F)(F)C(=O)[O-])(C3)C2
• InChI: InChI=1S/C20H20F2O6.C20H22F2O5.C15H18F2O5.C11H9F3O4.C11H9F2IO4.C11H10F2O5.C9H7F2IO5/c21-20(22,17(25)26)16(11-1-3-14(23)4-2-11)28-18(27)19-7-10-5-12(8-19)15(24)13(6-10)9-19;21-20(22,17(24)25)16(14-1-3-15(23)4-2-14)27-18(26)19-8-11-5-12(9-19)7-13(6-11)10-19;1-9(18)21-12(15(16,17)13(19)20)10-5-7-11(8-6-10)22-14(2,3)4;1-6(15)18-9(11(13,14)10(16)17)7-2-4-8(12)5-3-7;1-6(15)18-9(11(12,13)10(16)17)7-2-4-8(14)5-3-7;1-6(14)18-9(11(12,13)10(16)17)7-2-4-8(15)5-3-7;1-4(13)16-7(9(10,11)8(14)15)5-2-3-6(12)17-5/h1-4,10,12-13,16,23H,5-9H2,(H,25,26);1-4,11-13,16,23H,5-10H2,(H,24,25);5-8,12H,1-4H3,(H,19,20);2*2-5,9H,1H3,(H,16,17);2-5,9,15H,1H3,(H,16,17);2-3,7H,1H3,(H,14,15)/p-7
• InChIKey: FPWFTRHDRFVAQF-UHFFFAOYSA-G
• XLogP: 9.54
• TPSA: 565.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 34
• Rotatable Bonds: 31
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2336.51
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2,2-difluoro-3-(4-fluorophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(5-iodofuran-2-yl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-iodophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(4-oxoadamantane-1-carbonyl)oxypropanoate?

The IUPAC name of 3-acetyloxy-2,2-difluoro-3-(4-fluorophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(5-iodofuran-2-yl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-iodophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(4-oxoadamantane-1-carbonyl)oxypropanoate (CID 164981969) is 3-acetyloxy-2,2-difluoro-3-(4-fluorophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(5-iodofuran-2-yl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-iodophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(4-oxoadamantane-1-carbonyl)oxypropanoate.

What is the SMILES notation for 3-acetyloxy-2,2-difluoro-3-(4-fluorophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(5-iodofuran-2-yl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-iodophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(4-oxoadamantane-1-carbonyl)oxypropanoate?

The canonical SMILES for 3-acetyloxy-2,2-difluoro-3-(4-fluorophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(5-iodofuran-2-yl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-iodophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(4-oxoadamantane-1-carbonyl)oxypropanoate is CC(=O)OC(c1ccc(F)cc1)C(F)(F)C(=O)[O-].CC(=O)OC(c1ccc(I)cc1)C(F)(F)C(=O)[O-].CC(=O)OC(c1ccc(I)o1)C(F)(F)C(=O)[O-].CC(=O)OC(c1ccc(O)cc1)C(F)(F)C(=O)[O-].CC(=O)OC(c1ccc(OC(C)(C)C)cc1)C(F)(F)C(=O)[O-].O=C(OC(c1ccc(O)cc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C1C2CC3CC1CC(C(=O)OC(c1ccc(O)cc1)C(F)(F)C(=O)[O-])(C3)C2.

What is the InChIKey of 3-acetyloxy-2,2-difluoro-3-(4-fluorophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(5-iodofuran-2-yl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-iodophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(4-oxoadamantane-1-carbonyl)oxypropanoate?

The InChIKey is FPWFTRHDRFVAQF-UHFFFAOYSA-G. The full InChI is InChI=1S/C20H20F2O6.C20H22F2O5.C15H18F2O5.C11H9F3O4.C11H9F2IO4.C11H10F2O5.C9H7F2IO5/c21-20(22,17(25)26)16(11-1-3-14(23)4-2-11)28-18(27)19-7-10-5-12(8-19)15(24)13(6-10)9-19;21-20(22,17(24)25)16(14-1-3-15(23)4-2-14)27-18(26)19-8-11-5-12(9-19)7-13(6-11)10-19;1-9(18)21-12(15(16,17)13(19)20)10-5-7-11(8-6-10)22-14(2,3)4;1-6(15)18-9(11(13,14)10(16)17)7-2-4-8(12)5-3-7;1-6(15)18-9(11(12,13)10(16)17)7-2-4-8(14)5-3-7;1-6(14)18-9(11(12,13)10(16)17)7-2-4-8(15)5-3-7;1-4(13)16-7(9(10,11)8(14)15)5-2-3-6(12)17-5/h1-4,10,12-13,16,23H,5-9H2,(H,25,26);1-4,11-13,16,23H,5-10H2,(H,24,25);5-8,12H,1-4H3,(H,19,20);2*2-5,9H,1H3,(H,16,17);2-5,9,15H,1H3,(H,16,17);2-3,7H,1H3,(H,14,15)/p-7.

What are the key properties of 3-acetyloxy-2,2-difluoro-3-(4-fluorophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(5-iodofuran-2-yl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-iodophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(4-oxoadamantane-1-carbonyl)oxypropanoate?

3-acetyloxy-2,2-difluoro-3-(4-fluorophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(5-iodofuran-2-yl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-iodophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(4-oxoadamantane-1-carbonyl)oxypropanoate has a molecular weight of 2336.51 g/mol, XLogP of 9.54, 31 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyloxy-2,2-difluoro-3-(4-fluorophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;3-acetyloxy-2,2-difluoro-3-(5-iodofuran-2-yl)propanoate;3-acetyloxy-2,2-difluoro-3-(4-iodophenyl)propanoate;3-acetyloxy-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-(4-hydroxyphenyl)propanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(4-oxoadamantane-1-carbonyl)oxypropanoate is sourced from PubChem (CID 164981969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).