6-butan-2-ylnaphthalen-2-ol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate;4-chloro-1-(2-ethylhexoxy)pyridin-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[4-(2,2-dimethylbutanoylamino)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-fluoro-1-phenylmethoxypyridin-1-ium;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate

C190H235ClF18N4O37S3 — CID 159096848

IUPAC6-butan-2-ylnaphthalen-2-ol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate;4-chloro-1-(2-ethylhexoxy)pyridin-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[4-(2,2-dimethylbutanoylamino)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-fluoro-1-phenylmethoxypyridin-1-ium;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate
SMILESCCC(C)(C)C(=O)Nc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)Oc1ccc(OC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)cc1.CCC(C)c1ccc(OC(C)OCCOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1.CCC(C)c1ccc2cc(O)ccc2c1.CCCCC(CC)CO[n+]1ccc(Cl)cc1.Fc1cc[n+](OCc2ccccc2)cc1
InChIInChI=1S/C32H34O3.C27H40O4.C18H25F3O3.C17H21NO6.C16H18F2O9S.C15H17F6NO7S2.C14H16O.C13H21ClNO.2C13H17F3O.C12H11FNO/c1-4-24(2)26-18-20-29(21-19-26)35-25(3)33-22-23-34-32-30(27-12-7-5-8-13-27)16-11-17-31(32)28-14-9-6-10-15-28;1-4-16(2)23(28)30-27-13-19-6-20(14-27)12-26(11-19,15-27)24(29)31-25(3)21-7-17-5-18(9-21)10-22(25)8-17;1-7-12(2)13-8-10-14(11-9-13)17(6,18(19,20)21)24-15(22)23-16(3,4)5;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-4-15(2,3)13(20)27-11-7-5-10(6-8-11)26-12(19)9-25-14(21)16(17,18)28(22,23)24;1-4-12(2,3)11(23)22-9-5-7-10(8-6-9)29-31(27,28)15(20,21)13(16,17)14(18,19)30(24,25)26;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-3-5-6-12(4-2)11-16-15-9-7-13(14)8-10-15;2*1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;13-12-6-8-14(9-7-12)15-10-11-4-2-1-3-5-11/h5-21,24-25H,4,22-23H2,1-3H3;16-22H,4-15H2,1-3H3;8-12H,7H2,1-6H3;9-10,12-13H,4-7H2,1-3H3;5-8H,4,9H2,1-3H3,(H,22,23,24);5-8H,4H2,1-3H3,(H,22,23)(H,24,25,26);4-10,15H,3H2,1-2H3;7-10,12H,3-6,11H2,1-2H3;2*5-9,17H,4H2,1-3H3;1-9H,10H2/q;;;;;;;+1;;;+1/p-2
InChIKeyKCTWCAJRGAYAPD-UHFFFAOYSA-L
MW3640.58 g/mol
LogP43.07
Rot. Bonds60

About 6-butan-2-ylnaphthalen-2-ol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate;4-chloro-1-(2-ethylhexoxy)pyridin-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[4-(2,2-dimethylbutanoylamino)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-fluoro-1-phenylmethoxypyridin-1-ium;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate

6-butan-2-ylnaphthalen-2-ol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate;4-chloro-1-(2-ethylhexoxy)pyridin-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[4-(2,2-dimethylbutanoylamino)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-fluoro-1-phenylmethoxypyridin-1-ium;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate (PubChem CID 159096848) has the molecular formula C190H235ClF18N4O37S3 and a molecular weight of 3640.58 g/mol. Its IUPAC name is 6-butan-2-ylnaphthalen-2-ol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate;4-chloro-1-(2-ethylhexoxy)pyridin-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[4-(2,2-dimethylbutanoylamino)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-fluoro-1-phenylmethoxypyridin-1-ium;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name6-butan-2-ylnaphthalen-2-ol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate;4-chloro-1-(2-ethylhexoxy)pyridin-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[4-(2,2-dimethylbutanoylamino)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-fluoro-1-phenylmethoxypyridin-1-ium;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate
PubChem CID159096848
Molecular FormulaC190H235ClF18N4O37S3
Molecular Weight3640.58 g/mol
Exact Mass3637.52
IUPAC Name6-butan-2-ylnaphthalen-2-ol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate;4-chloro-1-(2-ethylhexoxy)pyridin-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[4-(2,2-dimethylbutanoylamino)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-fluoro-1-phenylmethoxypyridin-1-ium;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate
SMILESCCC(C)(C)C(=O)Nc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)Oc1ccc(OC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)cc1.CCC(C)c1ccc(OC(C)OCCOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1.CCC(C)c1ccc2cc(O)ccc2c1.CCCCC(CC)CO[n+]1ccc(Cl)cc1.Fc1cc[n+](OCc2ccccc2)cc1
InChIInChI=1S/C32H34O3.C27H40O4.C18H25F3O3.C17H21NO6.C16H18F2O9S.C15H17F6NO7S2.C14H16O.C13H21ClNO.2C13H17F3O.C12H11FNO/c1-4-24(2)26-18-20-29(21-19-26)35-25(3)33-22-23-34-32-30(27-12-7-5-8-13-27)16-11-17-31(32)28-14-9-6-10-15-28;1-4-16(2)23(28)30-27-13-19-6-20(14-27)12-26(11-19,15-27)24(29)31-25(3)21-7-17-5-18(9-21)10-22(25)8-17;1-7-12(2)13-8-10-14(11-9-13)17(6,18(19,20)21)24-15(22)23-16(3,4)5;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-4-15(2,3)13(20)27-11-7-5-10(6-8-11)26-12(19)9-25-14(21)16(17,18)28(22,23)24;1-4-12(2,3)11(23)22-9-5-7-10(8-6-9)29-31(27,28)15(20,21)13(16,17)14(18,19)30(24,25)26;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-3-5-6-12(4-2)11-16-15-9-7-13(14)8-10-15;2*1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;13-12-6-8-14(9-7-12)15-10-11-4-2-1-3-5-11/h5-21,24-25H,4,22-23H2,1-3H3;16-22H,4-15H2,1-3H3;8-12H,7H2,1-6H3;9-10,12-13H,4-7H2,1-3H3;5-8H,4,9H2,1-3H3,(H,22,23,24);5-8H,4H2,1-3H3,(H,22,23)(H,24,25,26);4-10,15H,3H2,1-2H3;7-10,12H,3-6,11H2,1-2H3;2*5-9,17H,4H2,1-3H3;1-9H,10H2/q;;;;;;;+1;;;+1/p-2
InChIKeyKCTWCAJRGAYAPD-UHFFFAOYSA-L
XLogP43.07
TPSA571.19 Ų
H-Bond Donors4
H-Bond Acceptors38
Rotatable Bonds60
Heavy Atoms253
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003640.58
LogP ≤ 543.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 6-butan-2-ylnaphthalen-2-ol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate;4-chloro-1-(2-ethylhexoxy)pyridin-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[4-(2,2-dimethylbutanoylamino)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-fluoro-1-phenylmethoxypyridin-1-ium;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-ylnaphthalen-2-ol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate;4-chloro-1-(2-ethylhexoxy)pyridin-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[4-(2,2-dimethylbutanoylamino)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-fluoro-1-phenylmethoxypyridin-1-ium;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate?
The IUPAC name of 6-butan-2-ylnaphthalen-2-ol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate;4-chloro-1-(2-ethylhexoxy)pyridin-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[4-(2,2-dimethylbutanoylamino)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-fluoro-1-phenylmethoxypyridin-1-ium;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate (CID 159096848) is 6-butan-2-ylnaphthalen-2-ol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate;4-chloro-1-(2-ethylhexoxy)pyridin-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[4-(2,2-dimethylbutanoylamino)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-fluoro-1-phenylmethoxypyridin-1-ium;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for 6-butan-2-ylnaphthalen-2-ol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate;4-chloro-1-(2-ethylhexoxy)pyridin-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[4-(2,2-dimethylbutanoylamino)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-fluoro-1-phenylmethoxypyridin-1-ium;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate?
The canonical SMILES for 6-butan-2-ylnaphthalen-2-ol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate;4-chloro-1-(2-ethylhexoxy)pyridin-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[4-(2,2-dimethylbutanoylamino)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-fluoro-1-phenylmethoxypyridin-1-ium;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate is CCC(C)(C)C(=O)Nc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)Oc1ccc(OC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(C(C)(OC(=O)OC(C)(C)C)C(F)(F)F)cc1.CCC(C)c1ccc(OC(C)OCCOc2c(-c3ccccc3)cccc2-c2ccccc2)cc1.CCC(C)c1ccc2cc(O)ccc2c1.CCCCC(CC)CO[n+]1ccc(Cl)cc1.Fc1cc[n+](OCc2ccccc2)cc1.
What is the InChIKey of 6-butan-2-ylnaphthalen-2-ol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate;4-chloro-1-(2-ethylhexoxy)pyridin-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[4-(2,2-dimethylbutanoylamino)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-fluoro-1-phenylmethoxypyridin-1-ium;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate?
The InChIKey is KCTWCAJRGAYAPD-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H34O3.C27H40O4.C18H25F3O3.C17H21NO6.C16H18F2O9S.C15H17F6NO7S2.C14H16O.C13H21ClNO.2C13H17F3O.C12H11FNO/c1-4-24(2)26-18-20-29(21-19-26)35-25(3)33-22-23-34-32-30(27-12-7-5-8-13-27)16-11-17-31(32)28-14-9-6-10-15-28;1-4-16(2)23(28)30-27-13-19-6-20(14-27)12-26(11-19,15-27)24(29)31-25(3)21-7-17-5-18(9-21)10-22(25)8-17;1-7-12(2)13-8-10-14(11-9-13)17(6,18(19,20)21)24-15(22)23-16(3,4)5;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-4-15(2,3)13(20)27-11-7-5-10(6-8-11)26-12(19)9-25-14(21)16(17,18)28(22,23)24;1-4-12(2,3)11(23)22-9-5-7-10(8-6-9)29-31(27,28)15(20,21)13(16,17)14(18,19)30(24,25)26;1-3-10(2)11-4-5-13-9-14(15)7-6-12(13)8-11;1-3-5-6-12(4-2)11-16-15-9-7-13(14)8-10-15;2*1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16;13-12-6-8-14(9-7-12)15-10-11-4-2-1-3-5-11/h5-21,24-25H,4,22-23H2,1-3H3;16-22H,4-15H2,1-3H3;8-12H,7H2,1-6H3;9-10,12-13H,4-7H2,1-3H3;5-8H,4,9H2,1-3H3,(H,22,23,24);5-8H,4H2,1-3H3,(H,22,23)(H,24,25,26);4-10,15H,3H2,1-2H3;7-10,12H,3-6,11H2,1-2H3;2*5-9,17H,4H2,1-3H3;1-9H,10H2/q;;;;;;;+1;;;+1/p-2.
What are the key properties of 6-butan-2-ylnaphthalen-2-ol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate;4-chloro-1-(2-ethylhexoxy)pyridin-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[4-(2,2-dimethylbutanoylamino)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-fluoro-1-phenylmethoxypyridin-1-ium;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate?
6-butan-2-ylnaphthalen-2-ol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate;4-chloro-1-(2-ethylhexoxy)pyridin-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[4-(2,2-dimethylbutanoylamino)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-fluoro-1-phenylmethoxypyridin-1-ium;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate has a molecular weight of 3640.58 g/mol, XLogP of 43.07, 60 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-ylnaphthalen-2-ol;2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;bis(2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol);[2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate;4-chloro-1-(2-ethylhexoxy)pyridin-1-ium;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;3-[4-(2,2-dimethylbutanoylamino)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;2-[2-[4-(2,2-dimethylbutanoyloxy)phenoxy]-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate;4-fluoro-1-phenylmethoxypyridin-1-ium;(2-methyl-2-adamantyl) 3-(2-methylbutanoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 159096848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).