2,2-difluoro-3-[3-hexoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-(2-methoxyethoxy)-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-methoxy-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[3-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;3-[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate

C122H154F12O39-6 — CID 158049740

About 2,2-difluoro-3-[3-hexoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-(2-methoxyethoxy)-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-methoxy-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[3-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;3-[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate

2,2-difluoro-3-[3-hexoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-(2-methoxyethoxy)-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-methoxy-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[3-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;3-[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate (PubChem CID 158049740) has the molecular formula C122H154F12O39-6 and a molecular weight of 2472.51 g/mol. Its IUPAC name is 2,2-difluoro-3-[3-hexoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-(2-methoxyethoxy)-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-methoxy-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[3-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;3-[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate.

Molecular Properties

• Compound Name: 2,2-difluoro-3-[3-hexoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-(2-methoxyethoxy)-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-methoxy-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[3-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;3-[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate
• PubChem CID: 158049740
• Molecular Formula: C122H154F12O39-6
• Molecular Weight: 2472.51 g/mol
• Exact Mass: 2470.99
• IUPAC Name: 2,2-difluoro-3-[3-hexoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-(2-methoxyethoxy)-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-methoxy-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[3-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;3-[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate
• SMILES: CC(C)C(OC(=O)c1cccc(OC(C)(C)C)c1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccccc1OC(C)(C)C)C(F)(F)C(=O)[O-].CCCCCCOC(=O)c1cc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])ccc1OC(=O)OC(C)(C)C.COCCOc1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1C(=O)OC1(C)CCCC1.COc1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1C(=O)OC1(C)CCCC1.Cc1cc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])c(C)cc1OC(C)(C)C
• InChI: InChI=1S/C25H34F2O9.C23H30F2O8.C21H26F2O7.C19H26F2O5.2C17H22F2O5/c1-7-8-9-10-13-33-21(29)17-14-16(11-12-18(17)34-23(32)36-24(4,5)6)20(28)35-19(15(2)3)25(26,27)22(30)31;1-14(2)18(23(24,25)21(28)29)32-19(26)15-7-8-17(31-12-11-30-4)16(13-15)20(27)33-22(3)9-5-6-10-22;1-12(2)16(21(22,23)19(26)27)29-17(24)13-7-8-15(28-4)14(11-13)18(25)30-20(3)9-5-6-10-20;1-10(2)15(19(20,21)17(23)24)25-16(22)13-8-12(4)14(9-11(13)3)26-18(5,6)7;1-10(2)13(17(18,19)15(21)22)23-14(20)11-7-6-8-12(9-11)24-16(3,4)5;1-10(2)13(17(18,19)15(21)22)23-14(20)11-8-6-7-9-12(11)24-16(3,4)5/h11-12,14-15,19H,7-10,13H2,1-6H3,(H,30,31);7-8,13-14,18H,5-6,9-12H2,1-4H3,(H,28,29);7-8,11-12,16H,5-6,9-10H2,1-4H3,(H,26,27);8-10,15H,1-7H3,(H,23,24);2*6-10,13H,1-5H3,(H,21,22)/p-6
• InChIKey: FJIJMIGLPRSEPH-UHFFFAOYSA-H
• XLogP: 17.73
• TPSA: 568.39 Ų
• H-Bond Acceptors: 39
• Rotatable Bonds: 49
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2472.51
LogP ≤ 5	17.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[3-hexoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-(2-methoxyethoxy)-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-methoxy-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[3-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;3-[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate?

The IUPAC name of 2,2-difluoro-3-[3-hexoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-(2-methoxyethoxy)-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-methoxy-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[3-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;3-[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate (CID 158049740) is 2,2-difluoro-3-[3-hexoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-(2-methoxyethoxy)-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-methoxy-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[3-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;3-[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate.

What is the SMILES notation for 2,2-difluoro-3-[3-hexoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-(2-methoxyethoxy)-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-methoxy-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[3-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;3-[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate?

The canonical SMILES for 2,2-difluoro-3-[3-hexoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-(2-methoxyethoxy)-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-methoxy-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[3-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;3-[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate is CC(C)C(OC(=O)c1cccc(OC(C)(C)C)c1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccccc1OC(C)(C)C)C(F)(F)C(=O)[O-].CCCCCCOC(=O)c1cc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])ccc1OC(=O)OC(C)(C)C.COCCOc1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1C(=O)OC1(C)CCCC1.COc1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1C(=O)OC1(C)CCCC1.Cc1cc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])c(C)cc1OC(C)(C)C.

What is the InChIKey of 2,2-difluoro-3-[3-hexoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-(2-methoxyethoxy)-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-methoxy-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[3-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;3-[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate?

The InChIKey is FJIJMIGLPRSEPH-UHFFFAOYSA-H. The full InChI is InChI=1S/C25H34F2O9.C23H30F2O8.C21H26F2O7.C19H26F2O5.2C17H22F2O5/c1-7-8-9-10-13-33-21(29)17-14-16(11-12-18(17)34-23(32)36-24(4,5)6)20(28)35-19(15(2)3)25(26,27)22(30)31;1-14(2)18(23(24,25)21(28)29)32-19(26)15-7-8-17(31-12-11-30-4)16(13-15)20(27)33-22(3)9-5-6-10-22;1-12(2)16(21(22,23)19(26)27)29-17(24)13-7-8-15(28-4)14(11-13)18(25)30-20(3)9-5-6-10-20;1-10(2)15(19(20,21)17(23)24)25-16(22)13-8-12(4)14(9-11(13)3)26-18(5,6)7;1-10(2)13(17(18,19)15(21)22)23-14(20)11-7-6-8-12(9-11)24-16(3,4)5;1-10(2)13(17(18,19)15(21)22)23-14(20)11-8-6-7-9-12(11)24-16(3,4)5/h11-12,14-15,19H,7-10,13H2,1-6H3,(H,30,31);7-8,13-14,18H,5-6,9-12H2,1-4H3,(H,28,29);7-8,11-12,16H,5-6,9-10H2,1-4H3,(H,26,27);8-10,15H,1-7H3,(H,23,24);2*6-10,13H,1-5H3,(H,21,22)/p-6.

What are the key properties of 2,2-difluoro-3-[3-hexoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-(2-methoxyethoxy)-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-methoxy-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[3-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;3-[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate?

2,2-difluoro-3-[3-hexoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-(2-methoxyethoxy)-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-methoxy-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[3-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;3-[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate has a molecular weight of 2472.51 g/mol, XLogP of 17.73, 49 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-3-[3-hexoxycarbonyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-(2-methoxyethoxy)-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-methoxy-3-(1-methylcyclopentyl)oxycarbonylbenzoyl]oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[3-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;3-[2,5-dimethyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate is sourced from PubChem (CID 158049740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).