2,2-difluoro-3-[4-fluoro-3-(1-methylcyclopentyl)oxybenzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-(4-hydroxybenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-[4-(methoxymethoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-[4-(1-methoxy-2-methylpropoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxybutanoate;methane

C130H151F17O44-8 — CID 164961677

About 2,2-difluoro-3-[4-fluoro-3-(1-methylcyclopentyl)oxybenzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-(4-hydroxybenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-[4-(methoxymethoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-[4-(1-methoxy-2-methylpropoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxybutanoate;methane

2,2-difluoro-3-[4-fluoro-3-(1-methylcyclopentyl)oxybenzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-(4-hydroxybenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-[4-(methoxymethoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-[4-(1-methoxy-2-methylpropoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxybutanoate;methane (PubChem CID 164961677) has the molecular formula C130H151F17O44-8 and a molecular weight of 2740.56 g/mol. Its IUPAC name is 2,2-difluoro-3-[4-fluoro-3-(1-methylcyclopentyl)oxybenzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-(4-hydroxybenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-[4-(methoxymethoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-[4-(1-methoxy-2-methylpropoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxybutanoate;methane.

Molecular Properties

• Compound Name: 2,2-difluoro-3-[4-fluoro-3-(1-methylcyclopentyl)oxybenzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-(4-hydroxybenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-[4-(methoxymethoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-[4-(1-methoxy-2-methylpropoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxybutanoate;methane
• PubChem CID: 164961677
• Molecular Formula: C130H151F17O44-8
• Molecular Weight: 2740.56 g/mol
• Exact Mass: 2738.94
• IUPAC Name: 2,2-difluoro-3-[4-fluoro-3-(1-methylcyclopentyl)oxybenzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-(4-hydroxybenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-[4-(methoxymethoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-[4-(1-methoxy-2-methylpropoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxybutanoate;methane
• SMILES: C.CC(C)(C)OC(=O)Oc1ccc(C(=O)OC(C)(C)C(F)(F)C(=O)[O-])cc1.CC(C)(C)Oc1ccc(C(=O)OC(C)(C)C(F)(F)C(=O)[O-])cc1.CC(C)(OC(=O)c1ccc(O)cc1)C(F)(F)C(=O)[O-].CC1(Oc2cc(C(=O)OC(C)(C)C(F)(F)C(=O)[O-])ccc2F)CCCC1.CC1(Oc2ccc(C(=O)OC(C)(C)C(F)(F)C(=O)[O-])cc2)CCCC1.CCC(C)(C)Oc1ccc(C(=O)OC(C)(C)C(F)(F)C(=O)[O-])cc1.COC(Oc1ccc(C(=O)OC(C)(C)C(F)(F)C(=O)[O-])cc1)C(C)C.COCOc1ccc(C(=O)OC(C)(C)C(F)(F)C(=O)[O-])cc1
• InChI: InChI=1S/C18H21F3O5.C18H22F2O5.C17H20F2O7.C17H22F2O6.C17H22F2O5.C16H20F2O5.C14H16F2O6.C12H12F2O5.CH4/c1-16(2,18(20,21)15(23)24)26-14(22)11-6-7-12(19)13(10-11)25-17(3)8-4-5-9-17;1-16(2,18(19,20)15(22)23)25-14(21)12-6-8-13(9-7-12)24-17(3)10-4-5-11-17;1-15(2,3)26-14(23)24-11-8-6-10(7-9-11)12(20)25-16(4,5)17(18,19)13(21)22;1-10(2)14(23-5)24-12-8-6-11(7-9-12)13(20)25-16(3,4)17(18,19)15(21)22;1-6-15(2,3)23-12-9-7-11(8-10-12)13(20)24-16(4,5)17(18,19)14(21)22;1-14(2,3)22-11-8-6-10(7-9-11)12(19)23-15(4,5)16(17,18)13(20)21;1-13(2,14(15,16)12(18)19)22-11(17)9-4-6-10(7-5-9)21-8-20-3;1-11(2,12(13,14)10(17)18)19-9(16)7-3-5-8(15)6-4-7;/h6-7,10H,4-5,8-9H2,1-3H3,(H,23,24);6-9H,4-5,10-11H2,1-3H3,(H,22,23);6-9H,1-5H3,(H,21,22);6-10,14H,1-5H3,(H,21,22);7-10H,6H2,1-5H3,(H,21,22);6-9H,1-5H3,(H,20,21);4-7H,8H2,1-3H3,(H,18,19);3-6,15H,1-2H3,(H,17,18);1H4/p-8
• InChIKey: BXRBRDUSSXZVCY-UHFFFAOYSA-F
• XLogP: 17.01
• TPSA: 661.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 44
• Rotatable Bonds: 48
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2740.56
LogP ≤ 5	17.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[4-fluoro-3-(1-methylcyclopentyl)oxybenzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-(4-hydroxybenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-[4-(methoxymethoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-[4-(1-methoxy-2-methylpropoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxybutanoate;methane?

The IUPAC name of 2,2-difluoro-3-[4-fluoro-3-(1-methylcyclopentyl)oxybenzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-(4-hydroxybenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-[4-(methoxymethoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-[4-(1-methoxy-2-methylpropoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxybutanoate;methane (CID 164961677) is 2,2-difluoro-3-[4-fluoro-3-(1-methylcyclopentyl)oxybenzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-(4-hydroxybenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-[4-(methoxymethoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-[4-(1-methoxy-2-methylpropoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxybutanoate;methane.

What is the SMILES notation for 2,2-difluoro-3-[4-fluoro-3-(1-methylcyclopentyl)oxybenzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-(4-hydroxybenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-[4-(methoxymethoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-[4-(1-methoxy-2-methylpropoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxybutanoate;methane?

The canonical SMILES for 2,2-difluoro-3-[4-fluoro-3-(1-methylcyclopentyl)oxybenzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-(4-hydroxybenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-[4-(methoxymethoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-[4-(1-methoxy-2-methylpropoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxybutanoate;methane is C.CC(C)(C)OC(=O)Oc1ccc(C(=O)OC(C)(C)C(F)(F)C(=O)[O-])cc1.CC(C)(C)Oc1ccc(C(=O)OC(C)(C)C(F)(F)C(=O)[O-])cc1.CC(C)(OC(=O)c1ccc(O)cc1)C(F)(F)C(=O)[O-].CC1(Oc2cc(C(=O)OC(C)(C)C(F)(F)C(=O)[O-])ccc2F)CCCC1.CC1(Oc2ccc(C(=O)OC(C)(C)C(F)(F)C(=O)[O-])cc2)CCCC1.CCC(C)(C)Oc1ccc(C(=O)OC(C)(C)C(F)(F)C(=O)[O-])cc1.COC(Oc1ccc(C(=O)OC(C)(C)C(F)(F)C(=O)[O-])cc1)C(C)C.COCOc1ccc(C(=O)OC(C)(C)C(F)(F)C(=O)[O-])cc1.

What is the InChIKey of 2,2-difluoro-3-[4-fluoro-3-(1-methylcyclopentyl)oxybenzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-(4-hydroxybenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-[4-(methoxymethoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-[4-(1-methoxy-2-methylpropoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxybutanoate;methane?

The InChIKey is BXRBRDUSSXZVCY-UHFFFAOYSA-F. The full InChI is InChI=1S/C18H21F3O5.C18H22F2O5.C17H20F2O7.C17H22F2O6.C17H22F2O5.C16H20F2O5.C14H16F2O6.C12H12F2O5.CH4/c1-16(2,18(20,21)15(23)24)26-14(22)11-6-7-12(19)13(10-11)25-17(3)8-4-5-9-17;1-16(2,18(19,20)15(22)23)25-14(21)12-6-8-13(9-7-12)24-17(3)10-4-5-11-17;1-15(2,3)26-14(23)24-11-8-6-10(7-9-11)12(20)25-16(4,5)17(18,19)13(21)22;1-10(2)14(23-5)24-12-8-6-11(7-9-12)13(20)25-16(3,4)17(18,19)15(21)22;1-6-15(2,3)23-12-9-7-11(8-10-12)13(20)24-16(4,5)17(18,19)14(21)22;1-14(2,3)22-11-8-6-10(7-9-11)12(19)23-15(4,5)16(17,18)13(20)21;1-13(2,14(15,16)12(18)19)22-11(17)9-4-6-10(7-5-9)21-8-20-3;1-11(2,12(13,14)10(17)18)19-9(16)7-3-5-8(15)6-4-7;/h6-7,10H,4-5,8-9H2,1-3H3,(H,23,24);6-9H,4-5,10-11H2,1-3H3,(H,22,23);6-9H,1-5H3,(H,21,22);6-10,14H,1-5H3,(H,21,22);7-10H,6H2,1-5H3,(H,21,22);6-9H,1-5H3,(H,20,21);4-7H,8H2,1-3H3,(H,18,19);3-6,15H,1-2H3,(H,17,18);1H4/p-8.

What are the key properties of 2,2-difluoro-3-[4-fluoro-3-(1-methylcyclopentyl)oxybenzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-(4-hydroxybenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-[4-(methoxymethoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-[4-(1-methoxy-2-methylpropoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxybutanoate;methane?

2,2-difluoro-3-[4-fluoro-3-(1-methylcyclopentyl)oxybenzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-(4-hydroxybenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-[4-(methoxymethoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-[4-(1-methoxy-2-methylpropoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxybutanoate;methane has a molecular weight of 2740.56 g/mol, XLogP of 17.01, 48 rotatable bonds, 1 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-3-[4-fluoro-3-(1-methylcyclopentyl)oxybenzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-(4-hydroxybenzoyl)oxy-3-methylbutanoate;2,2-difluoro-3-[4-(methoxymethoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-[4-(1-methoxy-2-methylpropoxy)benzoyl]oxy-3-methylbutanoate;2,2-difluoro-3-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-(1-methylcyclopentyl)oxybenzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxybutanoate;2,2-difluoro-3-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoyl]oxybutanoate;methane is sourced from PubChem (CID 164961677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).