3-[2-(adamantane-1-carbonyloxy)-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoate;2,2-difluoro-4,4-dimethyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(furan-2-yl)-3-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxypropanoate;2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-2-[1-(4-hydroxy-3,5-diiodophenyl)peroxycyclohexyl]acetate;2,2,4,4,4-pentafluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxybutanoate

C118H104F17I14O37-7 — CID 158734680

IUPAC3-[2-(adamantane-1-carbonyloxy)-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoate;2,2-difluoro-4,4-dimethyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(furan-2-yl)-3-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxypropanoate;2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-2-[1-(4-hydroxy-3,5-diiodophenyl)peroxycyclohexyl]acetate;2,2,4,4,4-pentafluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxybutanoate
SMILESCC(C)(C)C(OC(=O)c1cc(I)cc(I)c1I)C(F)(F)C(=O)[O-].CCCCCCCc1ccc(I)cc1C(=O)OC(CCCC)C(F)(F)C(=O)[O-].O=C(OC(C(CO)CO)C(F)(F)C(=O)[O-])c1cc(I)cc(I)c1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)C(=O)[O-])c1cc(I)cc(I)c1O.O=C(OC(c1cc(I)c(O)c(I)c1)C(F)(F)C(=O)[O-])c1ccc(I)cc1.O=C(OC(c1ccco1)C(F)(F)C(=O)[O-])c1cc2c(c(I)c1O)CCCC2.O=C([O-])C(F)(F)C1(OOc2cc(I)c(O)c(I)c2)CCCCC1
InChIInChI=1S/C24H26F2I2O8.C21H29F2IO4.C18H15F2IO6.C16H9F2I3O5.C14H13F2I3O4.C14H14F2I2O5.C11H5F5I2O5/c25-24(26,21(32)33)19(14(9-29)10-30)36-20(31)16-4-15(27)5-17(28)18(16)35-22(34)23-6-11-1-12(7-23)3-13(2-11)8-23;1-3-5-7-8-9-10-15-12-13-16(24)14-17(15)19(25)28-18(11-6-4-2)21(22,23)20(26)27;19-18(20,17(24)25)15(12-6-3-7-26-12)27-16(23)11-8-9-4-1-2-5-10(9)13(21)14(11)22;17-16(18,15(24)25)13(8-5-10(20)12(22)11(21)6-8)26-14(23)7-1-3-9(19)4-2-7;1-13(2,3)11(14(15,16)12(21)22)23-10(20)7-4-6(17)5-8(18)9(7)19;15-14(16,12(20)21)13(4-2-1-3-5-13)23-22-8-6-9(17)11(19)10(18)7-8;12-10(13,9(21)22)8(11(14,15)16)23-7(20)4-1-3(17)2-5(18)6(4)19/h4-5,11-14,19,29-30H,1-3,6-10H2,(H,32,33);12-14,18H,3-11H2,1-2H3,(H,26,27);3,6-8,15,22H,1-2,4-5H2,(H,24,25);1-6,13,22H,(H,24,25);4-5,11H,1-3H3,(H,21,22);6-7,19H,1-5H2,(H,20,21);1-2,8,19H,(H,21,22)/p-7
InChIKeyILNMJKUZSXCETL-UHFFFAOYSA-G
MW4213.71 g/mol
LogP22.21
Rot. Bonds45

About 3-[2-(adamantane-1-carbonyloxy)-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoate;2,2-difluoro-4,4-dimethyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(furan-2-yl)-3-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxypropanoate;2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-2-[1-(4-hydroxy-3,5-diiodophenyl)peroxycyclohexyl]acetate;2,2,4,4,4-pentafluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxybutanoate

3-[2-(adamantane-1-carbonyloxy)-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoate;2,2-difluoro-4,4-dimethyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(furan-2-yl)-3-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxypropanoate;2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-2-[1-(4-hydroxy-3,5-diiodophenyl)peroxycyclohexyl]acetate;2,2,4,4,4-pentafluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxybutanoate (PubChem CID 158734680) has the molecular formula C118H104F17I14O37-7 and a molecular weight of 4213.71 g/mol. Its IUPAC name is 3-[2-(adamantane-1-carbonyloxy)-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoate;2,2-difluoro-4,4-dimethyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(furan-2-yl)-3-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxypropanoate;2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-2-[1-(4-hydroxy-3,5-diiodophenyl)peroxycyclohexyl]acetate;2,2,4,4,4-pentafluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxybutanoate.

Molecular Properties

Compound Name3-[2-(adamantane-1-carbonyloxy)-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoate;2,2-difluoro-4,4-dimethyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(furan-2-yl)-3-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxypropanoate;2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-2-[1-(4-hydroxy-3,5-diiodophenyl)peroxycyclohexyl]acetate;2,2,4,4,4-pentafluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxybutanoate
PubChem CID158734680
Molecular FormulaC118H104F17I14O37-7
Molecular Weight4213.71 g/mol
Exact Mass4212.26
IUPAC Name3-[2-(adamantane-1-carbonyloxy)-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoate;2,2-difluoro-4,4-dimethyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(furan-2-yl)-3-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxypropanoate;2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-2-[1-(4-hydroxy-3,5-diiodophenyl)peroxycyclohexyl]acetate;2,2,4,4,4-pentafluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxybutanoate
SMILESCC(C)(C)C(OC(=O)c1cc(I)cc(I)c1I)C(F)(F)C(=O)[O-].CCCCCCCc1ccc(I)cc1C(=O)OC(CCCC)C(F)(F)C(=O)[O-].O=C(OC(C(CO)CO)C(F)(F)C(=O)[O-])c1cc(I)cc(I)c1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)C(=O)[O-])c1cc(I)cc(I)c1O.O=C(OC(c1cc(I)c(O)c(I)c1)C(F)(F)C(=O)[O-])c1ccc(I)cc1.O=C(OC(c1ccco1)C(F)(F)C(=O)[O-])c1cc2c(c(I)c1O)CCCC2.O=C([O-])C(F)(F)C1(OOc2cc(I)c(O)c(I)c2)CCCCC1
InChIInChI=1S/C24H26F2I2O8.C21H29F2IO4.C18H15F2IO6.C16H9F2I3O5.C14H13F2I3O4.C14H14F2I2O5.C11H5F5I2O5/c25-24(26,21(32)33)19(14(9-29)10-30)36-20(31)16-4-15(27)5-17(28)18(16)35-22(34)23-6-11-1-12(7-23)3-13(2-11)8-23;1-3-5-7-8-9-10-15-12-13-16(24)14-17(15)19(25)28-18(11-6-4-2)21(22,23)20(26)27;19-18(20,17(24)25)15(12-6-3-7-26-12)27-16(23)11-8-9-4-1-2-5-10(9)13(21)14(11)22;17-16(18,15(24)25)13(8-5-10(20)12(22)11(21)6-8)26-14(23)7-1-3-9(19)4-2-7;1-13(2,3)11(14(15,16)12(21)22)23-10(20)7-4-6(17)5-8(18)9(7)19;15-14(16,12(20)21)13(4-2-1-3-5-13)23-22-8-6-9(17)11(19)10(18)7-8;12-10(13,9(21)22)8(11(14,15)16)23-7(20)4-1-3(17)2-5(18)6(4)19/h4-5,11-14,19,29-30H,1-3,6-10H2,(H,32,33);12-14,18H,3-11H2,1-2H3,(H,26,27);3,6-8,15,22H,1-2,4-5H2,(H,24,25);1-6,13,22H,(H,24,25);4-5,11H,1-3H3,(H,21,22);6-7,19H,1-5H2,(H,20,21);1-2,8,19H,(H,21,22)/p-7
InChIKeyILNMJKUZSXCETL-UHFFFAOYSA-G
XLogP22.21
TPSA617.99 Ų
H-Bond Donors6
H-Bond Acceptors37
Rotatable Bonds45
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004213.71
LogP ≤ 522.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-(adamantane-1-carbonyloxy)-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoate;2,2-difluoro-4,4-dimethyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(furan-2-yl)-3-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxypropanoate;2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-2-[1-(4-hydroxy-3,5-diiodophenyl)peroxycyclohexyl]acetate;2,2,4,4,4-pentafluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxybutanoate with MolForge

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Related Compounds

[4-[2-Methyl-4-(4-prop-2-enoyloxybutoxy)-3-(trifluoromethyl)benzoyl]oxy-3-phenylmethoxycarbonylphenyl] 4-(1-hydroxy-4-prop-2-enoyloxybutyl)-3-methyl-2-(trifluoromethyl)benzoate;[3-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-4-[2,3,6-trimethyl-4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(1-hydroxy-3-prop-2-enoyloxypropyl)-2,3,6-trimethylbenzoate
CID 123687992
3-[2-[3-[5-[2-Carboxy-2,2-difluoro-1-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxyethyl]furan-3-yl]adamantane-1-carbonyl]oxy-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoic acid
CID 156523000
2,2-Difluoro-3-(4-fluorophenyl)-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;2,2-difluoro-3-(4-hydroxyphenyl)-3-(2,3,5-triiodobenzoyl)oxypropanoate;2,2-difluoro-5-hydroxy-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(4-iodo-3-methoxy-5,6,7,8-tetrahydronaphthalene-1-carbonyl)oxypropanoate;2,2-difluoro-5-methoxy-5-oxo-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-2-[1-(2,3,5-triiodobenzoyl)oxycyclopentyl]acetate;3-[3,5-diiodo-2-(2-propylpentoxy)benzoyl]oxy-2,2-difluoropropanoate
CID 157576280
[3-(2,2-Difluoropropanoyloxymethyl)-1-adamantyl] naphthalene-1-carboxylate;(4-hydroxynaphthalen-1-yl) 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;naphthalen-1-yl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;naphthalen-1-ylmethyl 3-(2,2-difluoropropanoyloxymethyl)adamantane-1-carboxylate;[3-(2-naphthalen-1-yloxyacetyl)oxy-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2-naphthalen-1-yloxy-2-oxoethoxy)-1-adamantyl]methyl 2,2-difluoropropanoate;phenyliodanuidylbenzene
CID 157624813
3-(1-Adamantyl)-2,2-difluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxypropanoate;3-(1-adamantyl)-2,2-difluoro-3-(2-hydroxy-4-iodobenzoyl)oxypropanoate;3-(1-adamantyl)-2,2-difluoro-3-(2-hydroxy-4-iodobenzoyl)oxypropanoic acid;3-(1-adamantyl)-2,2-difluoro-3-(3-iodo-4-methoxybenzoyl)oxypropanoate;3-(1-adamantyl)-3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoropropanoate;2,2-difluoro-3-(2-iodo-4-phenylbenzoyl)oxypropanoate;3-[3,5-diiodo-2,4,6-tri(propan-2-yl)benzoyl]oxy-2,2-difluoropropanoate
CID 157709382
2,2-Difluoro-3-[2-fluoro-2-(2,3,5-triiodobenzoyl)oxyacetyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-iodophenyl)propan-2-yl]-2-iodobenzoyl]oxy-4-methylpentanoate;2,2-difluoro-3-[4-hydroxy-2-(2,3,5-triiodobenzoyl)oxybutanoyl]oxy-4-methylpentanoate;2,2-difluoro-4-methyl-3-[3-methyl-2-(2,3,5-triiodobenzoyl)oxybutanoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-oxo-4-(2,4,6-triiodophenoxy)butanoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[2,3,5,6-tetrafluoro-4-(4-iodophenoxy)benzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[2,3,5,6-tetrafluoro-4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypentanoate;2,2-difluoro-4-methyl-3-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]pentanoate
CID 157747305
3-Acetyloxy-2,2-difluorobutanoate;anthracene-1-carboxylate;anthracene-2-carboxylate;anthracene-9-carboxylate;4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;5-carboxynaphthalen-1-olate;6-carboxynaphthalen-2-olate;2-carboxyphenolate;4-carboxyphenolate;9,10-dioxoanthracene-2-carboxylate;4-methylbenzoate;naphthalene-1-carboxylate;naphthalene-2-carboxylate;2,3,4,5,6-pentafluorobenzoate;2,2,3,3,3-pentafluoropropanoate;2,3,5,6-tetrafluoro-4-methoxybenzoate;2,3,5,6-tetrafluoro-4-phenylbenzoate;2,2,2-trifluoroacetate;3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;3,3,3-trifluoropropanoate;benzoate
CID 158574678
2,2-Difluoro-2-[[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]methoxy]acetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[(2-hydroxy-3,5-diiodophenyl)methoxy]acetate;2,2-difluoro-2-[2-(hydroxymethyl)-4,6-diiodophenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-[4-(1-methylcyclopentyl)oxycarbonylphenoxy]acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-[3-methyl-5-(trifluoromethyl)phenoxy]acetate;2,2-difluoro-2-(3,4,5-trifluorophenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[[3,5-diiodo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate
CID 159074204
bis((4S,5R,6Z,9S,10S,12E)-16-ethoxy-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione);(4S,5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,16-dimethyl-5-(trifluoromethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;bis((4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione)
CID 159092470
4-Carboxy-2,6-diiodophenolate;4-[3,5-diiodo-4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]benzoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;1-(2-hydroxy-3,5-diiodophenyl)ethanone;1,1,2,2-tetrafluoro-4-[2-[(3-hydroxy-1-adamantyl)methoxycarbonyl]-3,4,5,6-tetraiodobenzoyl]oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(4-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(3-hydroxy-2,4,6-triiodobenzoyl)oxybutane-1-sulfonic acid;1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid;2,3,5-triiodobenzoate
CID 159124509
[2-(5-Hydroxy-3,5-dimethyloxolan-3-yl)oxy-2-oxoethyl] 2-methylbutanoate;[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxyethyl] 2-methylbutanoate;[2-oxo-2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]ethyl] 2-methylbutanoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 4-(2,2-dimethylbutanoyloxy)benzoate;(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate;[6-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)naphthalen-2-yl] 2,2-dimethylbutanoate;[4-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)phenyl] 2,2-dimethylbutanoate;(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) 4-(2,2-dimethylbutanoyloxy)benzoate
CID 159240221
3-(Adamantane-1-carbonyloxy)-2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)propanoate;3-(1-benzofuran-2-yl)-2,2-difluoro-3-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)propanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate;2,2-difluoro-3-hydroxy-3-(4-hydroxy-3,5-diiodophenyl)butanoate;2,2-difluoro-3-hydroxy-3-(5-iodofuran-2-yl)propanoate;2,2-difluoro-3-(5-iodofuran-2-yl)-3-(2,2,2-trifluoroacetyl)oxypropanoate;3-[3,5-diiodo-4-(2-methoxyethoxy)phenyl]-2,2-difluoro-3-hydroxypropanoate;3-[3,5-diiodo-4-(2-methoxyethoxy)phenyl]-2-fluoro-3-(2-methoxyethoxy)propanoate;2-[[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxymethyl]-3,3,3-trifluoropropanoate;3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate
CID 159513925

Frequently Asked Questions

What is the IUPAC name of 3-[2-(adamantane-1-carbonyloxy)-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoate;2,2-difluoro-4,4-dimethyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(furan-2-yl)-3-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxypropanoate;2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-2-[1-(4-hydroxy-3,5-diiodophenyl)peroxycyclohexyl]acetate;2,2,4,4,4-pentafluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxybutanoate?
The IUPAC name of 3-[2-(adamantane-1-carbonyloxy)-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoate;2,2-difluoro-4,4-dimethyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(furan-2-yl)-3-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxypropanoate;2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-2-[1-(4-hydroxy-3,5-diiodophenyl)peroxycyclohexyl]acetate;2,2,4,4,4-pentafluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxybutanoate (CID 158734680) is 3-[2-(adamantane-1-carbonyloxy)-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoate;2,2-difluoro-4,4-dimethyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(furan-2-yl)-3-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxypropanoate;2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-2-[1-(4-hydroxy-3,5-diiodophenyl)peroxycyclohexyl]acetate;2,2,4,4,4-pentafluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxybutanoate.
What is the SMILES notation for 3-[2-(adamantane-1-carbonyloxy)-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoate;2,2-difluoro-4,4-dimethyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(furan-2-yl)-3-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxypropanoate;2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-2-[1-(4-hydroxy-3,5-diiodophenyl)peroxycyclohexyl]acetate;2,2,4,4,4-pentafluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxybutanoate?
The canonical SMILES for 3-[2-(adamantane-1-carbonyloxy)-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoate;2,2-difluoro-4,4-dimethyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(furan-2-yl)-3-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxypropanoate;2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-2-[1-(4-hydroxy-3,5-diiodophenyl)peroxycyclohexyl]acetate;2,2,4,4,4-pentafluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxybutanoate is CC(C)(C)C(OC(=O)c1cc(I)cc(I)c1I)C(F)(F)C(=O)[O-].CCCCCCCc1ccc(I)cc1C(=O)OC(CCCC)C(F)(F)C(=O)[O-].O=C(OC(C(CO)CO)C(F)(F)C(=O)[O-])c1cc(I)cc(I)c1OC(=O)C12CC3CC(CC(C3)C1)C2.O=C(OC(C(F)(F)F)C(F)(F)C(=O)[O-])c1cc(I)cc(I)c1O.O=C(OC(c1cc(I)c(O)c(I)c1)C(F)(F)C(=O)[O-])c1ccc(I)cc1.O=C(OC(c1ccco1)C(F)(F)C(=O)[O-])c1cc2c(c(I)c1O)CCCC2.O=C([O-])C(F)(F)C1(OOc2cc(I)c(O)c(I)c2)CCCCC1.
What is the InChIKey of 3-[2-(adamantane-1-carbonyloxy)-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoate;2,2-difluoro-4,4-dimethyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(furan-2-yl)-3-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxypropanoate;2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-2-[1-(4-hydroxy-3,5-diiodophenyl)peroxycyclohexyl]acetate;2,2,4,4,4-pentafluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxybutanoate?
The InChIKey is ILNMJKUZSXCETL-UHFFFAOYSA-G. The full InChI is InChI=1S/C24H26F2I2O8.C21H29F2IO4.C18H15F2IO6.C16H9F2I3O5.C14H13F2I3O4.C14H14F2I2O5.C11H5F5I2O5/c25-24(26,21(32)33)19(14(9-29)10-30)36-20(31)16-4-15(27)5-17(28)18(16)35-22(34)23-6-11-1-12(7-23)3-13(2-11)8-23;1-3-5-7-8-9-10-15-12-13-16(24)14-17(15)19(25)28-18(11-6-4-2)21(22,23)20(26)27;19-18(20,17(24)25)15(12-6-3-7-26-12)27-16(23)11-8-9-4-1-2-5-10(9)13(21)14(11)22;17-16(18,15(24)25)13(8-5-10(20)12(22)11(21)6-8)26-14(23)7-1-3-9(19)4-2-7;1-13(2,3)11(14(15,16)12(21)22)23-10(20)7-4-6(17)5-8(18)9(7)19;15-14(16,12(20)21)13(4-2-1-3-5-13)23-22-8-6-9(17)11(19)10(18)7-8;12-10(13,9(21)22)8(11(14,15)16)23-7(20)4-1-3(17)2-5(18)6(4)19/h4-5,11-14,19,29-30H,1-3,6-10H2,(H,32,33);12-14,18H,3-11H2,1-2H3,(H,26,27);3,6-8,15,22H,1-2,4-5H2,(H,24,25);1-6,13,22H,(H,24,25);4-5,11H,1-3H3,(H,21,22);6-7,19H,1-5H2,(H,20,21);1-2,8,19H,(H,21,22)/p-7.
What are the key properties of 3-[2-(adamantane-1-carbonyloxy)-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoate;2,2-difluoro-4,4-dimethyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(furan-2-yl)-3-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxypropanoate;2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-2-[1-(4-hydroxy-3,5-diiodophenyl)peroxycyclohexyl]acetate;2,2,4,4,4-pentafluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxybutanoate?
3-[2-(adamantane-1-carbonyloxy)-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoate;2,2-difluoro-4,4-dimethyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(furan-2-yl)-3-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxypropanoate;2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-2-[1-(4-hydroxy-3,5-diiodophenyl)peroxycyclohexyl]acetate;2,2,4,4,4-pentafluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxybutanoate has a molecular weight of 4213.71 g/mol, XLogP of 22.21, 45 rotatable bonds, 6 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(adamantane-1-carbonyloxy)-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoate;2,2-difluoro-4,4-dimethyl-3-(2,3,5-triiodobenzoyl)oxypentanoate;2,2-difluoro-3-(furan-2-yl)-3-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxypropanoate;2,2-difluoro-3-(2-heptyl-5-iodobenzoyl)oxyheptanoate;2,2-difluoro-3-(4-hydroxy-3,5-diiodophenyl)-3-(4-iodobenzoyl)oxypropanoate;2,2-difluoro-2-[1-(4-hydroxy-3,5-diiodophenyl)peroxycyclohexyl]acetate;2,2,4,4,4-pentafluoro-3-(2-hydroxy-3,5-diiodobenzoyl)oxybutanoate is sourced from PubChem (CID 158734680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).