3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclohexylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclopentylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(3-methylpentan-3-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2-phenylpropan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2,3,3-trimethylbutan-2-yloxy)benzoyl]oxypentanoate;3-[4-(2,3-dimethylbutan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate

C184H233F18O45-9 — CID 161332725

IUPAC3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclohexylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclopentylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(3-methylpentan-3-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2-phenylpropan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2,3,3-trimethylbutan-2-yloxy)benzoyl]oxypentanoate;3-[4-(2,3-dimethylbutan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate
SMILESCC(C)C(OC(=O)c1ccc(OC(C)(C)C(C)(C)C)cc1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc(OC(C)(C)C(C)C)cc1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc(OC(C)(C)C)cc1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc(OC(C)(C)C23CC4CC(CC(C4)C2)C3)cc1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc(OC(C)(C)C2CCCC2)cc1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc(OC(C)(C)C2CCCCC2)cc1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc(OC(C)(C)c2ccccc2)cc1)C(F)(F)C(=O)[O-].CCC(C)(C)Oc1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1.CCC(C)(CC)Oc1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1
InChIInChI=1S/C26H34F2O5.C22H30F2O5.C22H24F2O5.C21H28F2O5.C20H28F2O5.2C19H26F2O5.C18H24F2O5.C17H22F2O5/c1-15(2)21(26(27,28)23(30)31)32-22(29)19-5-7-20(8-6-19)33-24(3,4)25-12-16-9-17(13-25)11-18(10-16)14-25;2*1-14(2)18(22(23,24)20(26)27)28-19(25)15-10-12-17(13-11-15)29-21(3,4)16-8-6-5-7-9-16;1-13(2)17(21(22,23)19(25)26)27-18(24)14-9-11-16(12-10-14)28-20(3,4)15-7-5-6-8-15;1-12(2)15(20(21,22)17(24)25)26-16(23)13-8-10-14(11-9-13)27-19(6,7)18(3,4)5;1-11(2)15(19(20,21)17(23)24)25-16(22)13-7-9-14(10-8-13)26-18(5,6)12(3)4;1-6-18(5,7-2)26-14-10-8-13(9-11-14)16(22)25-15(12(3)4)19(20,21)17(23)24;1-6-17(4,5)25-13-9-7-12(8-10-13)15(21)24-14(11(2)3)18(19,20)16(22)23;1-10(2)13(17(18,19)15(21)22)23-14(20)11-6-8-12(9-7-11)24-16(3,4)5/h5-8,15-18,21H,9-14H2,1-4H3,(H,30,31);10-14,16,18H,5-9H2,1-4H3,(H,26,27);5-14,18H,1-4H3,(H,26,27);9-13,15,17H,5-8H2,1-4H3,(H,25,26);8-12,15H,1-7H3,(H,24,25);7-12,15H,1-6H3,(H,23,24);8-12,15H,6-7H2,1-5H3,(H,23,24);7-11,14H,6H2,1-5H3,(H,22,23);6-10,13H,1-5H3,(H,21,22)/p-9
InChIKeyVLQDDFDKDRSAKZ-UHFFFAOYSA-E
MW3506.81 g/mol
LogP30.77
Rot. Bonds70

About 3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclohexylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclopentylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(3-methylpentan-3-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2-phenylpropan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2,3,3-trimethylbutan-2-yloxy)benzoyl]oxypentanoate;3-[4-(2,3-dimethylbutan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate

3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclohexylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclopentylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(3-methylpentan-3-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2-phenylpropan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2,3,3-trimethylbutan-2-yloxy)benzoyl]oxypentanoate;3-[4-(2,3-dimethylbutan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate (PubChem CID 161332725) has the molecular formula C184H233F18O45-9 and a molecular weight of 3506.81 g/mol. Its IUPAC name is 3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclohexylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclopentylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(3-methylpentan-3-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2-phenylpropan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2,3,3-trimethylbutan-2-yloxy)benzoyl]oxypentanoate;3-[4-(2,3-dimethylbutan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate.

Molecular Properties

Compound Name3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclohexylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclopentylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(3-methylpentan-3-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2-phenylpropan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2,3,3-trimethylbutan-2-yloxy)benzoyl]oxypentanoate;3-[4-(2,3-dimethylbutan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate
PubChem CID161332725
Molecular FormulaC184H233F18O45-9
Molecular Weight3506.81 g/mol
Exact Mass3504.57
IUPAC Name3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclohexylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclopentylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(3-methylpentan-3-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2-phenylpropan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2,3,3-trimethylbutan-2-yloxy)benzoyl]oxypentanoate;3-[4-(2,3-dimethylbutan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate
SMILESCC(C)C(OC(=O)c1ccc(OC(C)(C)C(C)(C)C)cc1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc(OC(C)(C)C(C)C)cc1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc(OC(C)(C)C)cc1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc(OC(C)(C)C23CC4CC(CC(C4)C2)C3)cc1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc(OC(C)(C)C2CCCC2)cc1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc(OC(C)(C)C2CCCCC2)cc1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc(OC(C)(C)c2ccccc2)cc1)C(F)(F)C(=O)[O-].CCC(C)(C)Oc1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1.CCC(C)(CC)Oc1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1
InChIInChI=1S/C26H34F2O5.C22H30F2O5.C22H24F2O5.C21H28F2O5.C20H28F2O5.2C19H26F2O5.C18H24F2O5.C17H22F2O5/c1-15(2)21(26(27,28)23(30)31)32-22(29)19-5-7-20(8-6-19)33-24(3,4)25-12-16-9-17(13-25)11-18(10-16)14-25;2*1-14(2)18(22(23,24)20(26)27)28-19(25)15-10-12-17(13-11-15)29-21(3,4)16-8-6-5-7-9-16;1-13(2)17(21(22,23)19(25)26)27-18(24)14-9-11-16(12-10-14)28-20(3,4)15-7-5-6-8-15;1-12(2)15(20(21,22)17(24)25)26-16(23)13-8-10-14(11-9-13)27-19(6,7)18(3,4)5;1-11(2)15(19(20,21)17(23)24)25-16(22)13-7-9-14(10-8-13)26-18(5,6)12(3)4;1-6-18(5,7-2)26-14-10-8-13(9-11-14)16(22)25-15(12(3)4)19(20,21)17(23)24;1-6-17(4,5)25-13-9-7-12(8-10-13)15(21)24-14(11(2)3)18(19,20)16(22)23;1-10(2)13(17(18,19)15(21)22)23-14(20)11-6-8-12(9-7-11)24-16(3,4)5/h5-8,15-18,21H,9-14H2,1-4H3,(H,30,31);10-14,16,18H,5-9H2,1-4H3,(H,26,27);5-14,18H,1-4H3,(H,26,27);9-13,15,17H,5-8H2,1-4H3,(H,25,26);8-12,15H,1-7H3,(H,24,25);7-12,15H,1-6H3,(H,23,24);8-12,15H,6-7H2,1-5H3,(H,23,24);7-11,14H,6H2,1-5H3,(H,22,23);6-10,13H,1-5H3,(H,21,22)/p-9
InChIKeyVLQDDFDKDRSAKZ-UHFFFAOYSA-E
XLogP30.77
TPSA680.94 Ų
H-Bond Donors
H-Bond Acceptors45
Rotatable Bonds70
Heavy Atoms247
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003506.81
LogP ≤ 530.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1045

Analyze 3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclohexylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclopentylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(3-methylpentan-3-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2-phenylpropan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2,3,3-trimethylbutan-2-yloxy)benzoyl]oxypentanoate;3-[4-(2,3-dimethylbutan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate with MolForge

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Related Compounds

3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684706
3-[4-(2-cyclopentylpropan-2-yloxycarbonyloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684711
2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate
CID 156684701
2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate
CID 156684624
3-[4-(1-ethylcyclohexyl)oxycarbonylbenzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 156684614
2,2-difluoro-3-[4-fluoro-3-(2-methylbutan-2-yloxy)benzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-fluoro-3-(1-methylcyclohexyl)oxybenzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-fluoro-3-(1-methylcyclopentyl)oxybenzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-4-methylpentanoate;3-[3-(1-ethylcyclohexyl)oxy-4-fluorobenzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[3-(1-ethylcyclopentyl)oxy-4-fluorobenzoyl]oxy-2,2-difluoro-4-methylpentanoate
CID 158018027
2,2-difluoro-4-methyl-3-[4-[(8-methyl-8-tricyclo[5.2.1.02,6]decanyl)oxycarbonyloxy]benzoyl]oxypentanoic acid
CID 156684933
2,2-difluoro-3,4-dimethyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoic acid
CID 164747049
[(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate
CID 129389441
(4-phenylphenyl) 4-(2-methylbutan-2-yloxy)benzoate
CID 145451128
methyl 4-(2-methylbutan-2-yloxy)benzoate
CID 71046237
2-[4-(1-adamantyloxycarbonyl)phenoxy]-2,2-difluoroacetate
CID 162451074

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclohexylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclopentylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(3-methylpentan-3-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2-phenylpropan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2,3,3-trimethylbutan-2-yloxy)benzoyl]oxypentanoate;3-[4-(2,3-dimethylbutan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate?
The IUPAC name of 3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclohexylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclopentylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(3-methylpentan-3-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2-phenylpropan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2,3,3-trimethylbutan-2-yloxy)benzoyl]oxypentanoate;3-[4-(2,3-dimethylbutan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate (CID 161332725) is 3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclohexylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclopentylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(3-methylpentan-3-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2-phenylpropan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2,3,3-trimethylbutan-2-yloxy)benzoyl]oxypentanoate;3-[4-(2,3-dimethylbutan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate.
What is the SMILES notation for 3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclohexylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclopentylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(3-methylpentan-3-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2-phenylpropan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2,3,3-trimethylbutan-2-yloxy)benzoyl]oxypentanoate;3-[4-(2,3-dimethylbutan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate?
The canonical SMILES for 3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclohexylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclopentylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(3-methylpentan-3-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2-phenylpropan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2,3,3-trimethylbutan-2-yloxy)benzoyl]oxypentanoate;3-[4-(2,3-dimethylbutan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate is CC(C)C(OC(=O)c1ccc(OC(C)(C)C(C)(C)C)cc1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc(OC(C)(C)C(C)C)cc1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc(OC(C)(C)C)cc1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc(OC(C)(C)C23CC4CC(CC(C4)C2)C3)cc1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc(OC(C)(C)C2CCCC2)cc1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc(OC(C)(C)C2CCCCC2)cc1)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)c1ccc(OC(C)(C)c2ccccc2)cc1)C(F)(F)C(=O)[O-].CCC(C)(C)Oc1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1.CCC(C)(CC)Oc1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1.
What is the InChIKey of 3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclohexylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclopentylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(3-methylpentan-3-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2-phenylpropan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2,3,3-trimethylbutan-2-yloxy)benzoyl]oxypentanoate;3-[4-(2,3-dimethylbutan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate?
The InChIKey is VLQDDFDKDRSAKZ-UHFFFAOYSA-E. The full InChI is InChI=1S/C26H34F2O5.C22H30F2O5.C22H24F2O5.C21H28F2O5.C20H28F2O5.2C19H26F2O5.C18H24F2O5.C17H22F2O5/c1-15(2)21(26(27,28)23(30)31)32-22(29)19-5-7-20(8-6-19)33-24(3,4)25-12-16-9-17(13-25)11-18(10-16)14-25;2*1-14(2)18(22(23,24)20(26)27)28-19(25)15-10-12-17(13-11-15)29-21(3,4)16-8-6-5-7-9-16;1-13(2)17(21(22,23)19(25)26)27-18(24)14-9-11-16(12-10-14)28-20(3,4)15-7-5-6-8-15;1-12(2)15(20(21,22)17(24)25)26-16(23)13-8-10-14(11-9-13)27-19(6,7)18(3,4)5;1-11(2)15(19(20,21)17(23)24)25-16(22)13-7-9-14(10-8-13)26-18(5,6)12(3)4;1-6-18(5,7-2)26-14-10-8-13(9-11-14)16(22)25-15(12(3)4)19(20,21)17(23)24;1-6-17(4,5)25-13-9-7-12(8-10-13)15(21)24-14(11(2)3)18(19,20)16(22)23;1-10(2)13(17(18,19)15(21)22)23-14(20)11-6-8-12(9-7-11)24-16(3,4)5/h5-8,15-18,21H,9-14H2,1-4H3,(H,30,31);10-14,16,18H,5-9H2,1-4H3,(H,26,27);5-14,18H,1-4H3,(H,26,27);9-13,15,17H,5-8H2,1-4H3,(H,25,26);8-12,15H,1-7H3,(H,24,25);7-12,15H,1-6H3,(H,23,24);8-12,15H,6-7H2,1-5H3,(H,23,24);7-11,14H,6H2,1-5H3,(H,22,23);6-10,13H,1-5H3,(H,21,22)/p-9.
What are the key properties of 3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclohexylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclopentylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(3-methylpentan-3-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2-phenylpropan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2,3,3-trimethylbutan-2-yloxy)benzoyl]oxypentanoate;3-[4-(2,3-dimethylbutan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate?
3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclohexylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclopentylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(3-methylpentan-3-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2-phenylpropan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2,3,3-trimethylbutan-2-yloxy)benzoyl]oxypentanoate;3-[4-(2,3-dimethylbutan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate has a molecular weight of 3506.81 g/mol, XLogP of 30.77, 70 rotatable bonds, 0 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(1-adamantyl)propan-2-yloxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclohexylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;3-[4-(2-cyclopentylpropan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate;2,2-difluoro-4-methyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(3-methylpentan-3-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2-phenylpropan-2-yloxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2,3,3-trimethylbutan-2-yloxy)benzoyl]oxypentanoate;3-[4-(2,3-dimethylbutan-2-yloxy)benzoyl]oxy-2,2-difluoro-4-methylpentanoate is sourced from PubChem (CID 161332725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).