3-tert-butyl-1-(3-fluorophenyl)pyrazole;2-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;1-(3-tert-butylphenyl)-4-methylpentan-2-one;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;1-(2,2-dimethylpropoxy)-2-ethylbenzene;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl 3-tert-butylbenzoate

C148H203F4N9O7S3 — CID 160849399

IUPAC3-tert-butyl-1-(3-fluorophenyl)pyrazole;2-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;1-(3-tert-butylphenyl)-4-methylpentan-2-one;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;1-(2,2-dimethylpropoxy)-2-ethylbenzene;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl 3-tert-butylbenzoate
SMILESCC(C)(C)CCC1=CCc2ccccc21.CC(C)(C)CCCc1nc2ccccc2s1.CC(C)(C)c1ccn(-c2cccc(F)c2)n1.CC(C)CC(=O)Cc1cccc(C(C)(C)C)c1.CC1CCc2sc(C(C)(C)C)cc2C1.CCc1ccccc1OCC(C)(C)C.COC(=O)c1cccc(C(C)(C)C)c1.COc1cccc(COCC(C)(C)C)c1.Cc1c(C(C)(C)C)oc2ccccc12.Cc1nc(-c2ccccn2)sc1C(C)(C)C.Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(C)(C)C
InChIInChI=1S/C16H24O.C15H20.C14H19NS.C13H17F3N4.C13H15FN2.C13H16N2S.C13H20O2.C13H16O.C13H20O.C13H20S.C12H16O2/c1-12(2)9-15(17)11-13-7-6-8-14(10-13)16(3,4)5;1-15(2,3)11-10-13-9-8-12-6-4-5-7-14(12)13;1-14(2,3)10-6-9-13-15-11-7-4-5-8-12(11)16-13;1-7-9(6-12(3,4)5)8(2)20-11(17-7)18-10(19-20)13(14,15)16;1-13(2,3)12-7-8-16(15-12)11-6-4-5-10(14)9-11;1-9-11(13(2,3)4)16-12(15-9)10-7-5-6-8-14-10;1-13(2,3)10-15-9-11-6-5-7-12(8-11)14-4;1-9-10-7-5-6-8-11(10)14-12(9)13(2,3)4;1-5-11-8-6-7-9-12(11)14-10-13(2,3)4;1-9-5-6-11-10(7-9)8-12(14-11)13(2,3)4;1-12(2,3)10-7-5-6-9(8-10)11(13)14-4/h6-8,10,12H,9,11H2,1-5H3;4-7,9H,8,10-11H2,1-3H3;4-5,7-8H,6,9-10H2,1-3H3;6H2,1-5H3;4-9H,1-3H3;5-8H,1-4H3;5-8H,9-10H2,1-4H3;5-8H,1-4H3;6-9H,5,10H2,1-4H3;8-9H,5-7H2,1-4H3;5-8H,1-4H3
InChIKeySJBGFXSZCYKIPU-UHFFFAOYSA-N
MW2392.50 g/mol
LogP41.64
Rot. Bonds20

About 3-tert-butyl-1-(3-fluorophenyl)pyrazole;2-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;1-(3-tert-butylphenyl)-4-methylpentan-2-one;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;1-(2,2-dimethylpropoxy)-2-ethylbenzene;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl 3-tert-butylbenzoate

3-tert-butyl-1-(3-fluorophenyl)pyrazole;2-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;1-(3-tert-butylphenyl)-4-methylpentan-2-one;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;1-(2,2-dimethylpropoxy)-2-ethylbenzene;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl 3-tert-butylbenzoate (PubChem CID 160849399) has the molecular formula C148H203F4N9O7S3 and a molecular weight of 2392.50 g/mol. Its IUPAC name is 3-tert-butyl-1-(3-fluorophenyl)pyrazole;2-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;1-(3-tert-butylphenyl)-4-methylpentan-2-one;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;1-(2,2-dimethylpropoxy)-2-ethylbenzene;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl 3-tert-butylbenzoate.

Molecular Properties

Compound Name3-tert-butyl-1-(3-fluorophenyl)pyrazole;2-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;1-(3-tert-butylphenyl)-4-methylpentan-2-one;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;1-(2,2-dimethylpropoxy)-2-ethylbenzene;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl 3-tert-butylbenzoate
PubChem CID160849399
Molecular FormulaC148H203F4N9O7S3
Molecular Weight2392.50 g/mol
Exact Mass2390.49
IUPAC Name3-tert-butyl-1-(3-fluorophenyl)pyrazole;2-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;1-(3-tert-butylphenyl)-4-methylpentan-2-one;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;1-(2,2-dimethylpropoxy)-2-ethylbenzene;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl 3-tert-butylbenzoate
SMILESCC(C)(C)CCC1=CCc2ccccc21.CC(C)(C)CCCc1nc2ccccc2s1.CC(C)(C)c1ccn(-c2cccc(F)c2)n1.CC(C)CC(=O)Cc1cccc(C(C)(C)C)c1.CC1CCc2sc(C(C)(C)C)cc2C1.CCc1ccccc1OCC(C)(C)C.COC(=O)c1cccc(C(C)(C)C)c1.COc1cccc(COCC(C)(C)C)c1.Cc1c(C(C)(C)C)oc2ccccc12.Cc1nc(-c2ccccn2)sc1C(C)(C)C.Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(C)(C)C
InChIInChI=1S/C16H24O.C15H20.C14H19NS.C13H17F3N4.C13H15FN2.C13H16N2S.C13H20O2.C13H16O.C13H20O.C13H20S.C12H16O2/c1-12(2)9-15(17)11-13-7-6-8-14(10-13)16(3,4)5;1-15(2,3)11-10-13-9-8-12-6-4-5-7-14(12)13;1-14(2,3)10-6-9-13-15-11-7-4-5-8-12(11)16-13;1-7-9(6-12(3,4)5)8(2)20-11(17-7)18-10(19-20)13(14,15)16;1-13(2,3)12-7-8-16(15-12)11-6-4-5-10(14)9-11;1-9-11(13(2,3)4)16-12(15-9)10-7-5-6-8-14-10;1-13(2,3)10-15-9-11-6-5-7-12(8-11)14-4;1-9-10-7-5-6-8-11(10)14-12(9)13(2,3)4;1-5-11-8-6-7-9-12(11)14-10-13(2,3)4;1-9-5-6-11-10(7-9)8-12(14-11)13(2,3)4;1-12(2,3)10-7-5-6-9(8-10)11(13)14-4/h6-8,10,12H,9,11H2,1-5H3;4-7,9H,8,10-11H2,1-3H3;4-5,7-8H,6,9-10H2,1-3H3;6H2,1-5H3;4-9H,1-3H3;5-8H,1-4H3;5-8H,9-10H2,1-4H3;5-8H,1-4H3;6-9H,5,10H2,1-4H3;8-9H,5-7H2,1-4H3;5-8H,1-4H3
InChIKeySJBGFXSZCYKIPU-UHFFFAOYSA-N
XLogP41.64
TPSA183.77 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002392.50
LogP ≤ 541.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze 3-tert-butyl-1-(3-fluorophenyl)pyrazole;2-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;1-(3-tert-butylphenyl)-4-methylpentan-2-one;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;1-(2,2-dimethylpropoxy)-2-ethylbenzene;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl 3-tert-butylbenzoate with MolForge

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Related Compounds

1-(3-tert-butylcyclopenta-2,4-dien-1-yl)-3-fluorobenzene;2-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;1-(3-tert-butylphenyl)-4-methylpentan-2-one;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;1-(2,2-dimethylpropoxy)-2-ethylbenzene;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl 5-tert-butylpyridine-3-carboxylate
CID 157860409
N-benzyl-N,2,2-trimethylpropan-1-amine;1-(2-tert-butylcyclopropyl)-2-methoxybenzene;3-tert-butyl-1-(3-fluorophenyl)pyrazole;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;1-(3-tert-butylphenyl)-4-methylpentan-2-one;(3-tert-butylpiperidin-1-yl)-thiophen-2-ylmethanone;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;4-(2,2-dimethylpropoxy)benzamide;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;1-(2,2-dimethylpropyl)-3H-indol-2-one
CID 159055312
4-(3,4-difluorophenyl)-3-(4-methylphenyl)-2H-furan-5-one;6-fluoro-7-methoxy-1-(4-methylphenyl)-3-(trifluoromethyl)-5H-isothiochromeno[4,3-c]pyrazole;3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylphenyl)furan-2-one;1-[3-(4-fluorophenyl)-2-(4-methylphenyl)imidazo[1,2-a]pyridin-8-yl]ethanone;2-(4-methylphenyl)-3-phenyl-1-benzofuran;5-(4-methylphenyl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazole
CID 159388155
2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole;decakis(carbon dioxide);hexakis([(Z)-1-[4-(2-hexoxy-6-methylphenyl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-2-pyridinyl]-3-iminobut-1-enyl]azanide);2-(3-pyridin-2-ylbenzene-2-id-1-yl)-1,3-benzothiazole;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine-4-carboxylic acid;4-(6-pyridin-2-yl-2-pyridinyl)pyrimidine;2-(6-pyridin-2-yl-2-pyridinyl)-1,3,5-triazine;2-(6-pyrimidin-2-yl-2-pyridinyl)pyrimidine;tris(ruthenium(2+));tris(ruthenium(3+));bis(tetrabutylazanium)
CID 159543795
N-benzyl-N,2,2-trimethylpropan-1-amine;1-(2-tert-butylcyclopropyl)-2-methoxybenzene;3-tert-butyl-1-(3-fluorophenyl)pyrazole;(3-tert-butylpiperidin-1-yl)-thiophen-2-ylmethanone;3-(3,3-dimethylbutyl)-1H-indene;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;1-(2,2-dimethylpropyl)-3H-indol-2-one
CID 159551561
1-(3H-dibenzofuran-3-id-4-yl)-3-[2-[1-(3H-dibenzofuran-3-id-4-yl)-4-(trifluoromethyl)pyrazol-3-yl]propan-2-yl]-4-(trifluoromethyl)pyrazole;1-methyl-5-[[2-methyl-5-(2-phenyl-6H-1-benzothiophen-6-id-7-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-(2-phenyl-6H-1-benzothiophen-6-id-7-yl)-1,2,4-triazole;pentakis(platinum(2+));1-[6-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]-3-[2-[1-[6-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]pyrazol-3-yl]propan-2-yl]pyrazole;1-[6-(trifluoromethyl)-3H-dibenzothiophen-3-id-4-yl]-3-[2-[1-[6-(trifluoromethyl)-3H-dibenzothiophen-3-id-4-yl]pyrazol-3-yl]propan-2-yl]pyrazole;4-(trifluoromethyl)-1-[6-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]-3-[2-[4-(trifluoromethyl)-1-[6-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]pyrazol-3-yl]propan-2-yl]pyrazole
CID 160343231
4-(3,4-difluorophenyl)-3-(4-methylphenyl)-2H-furan-5-one;6-fluoro-7-methoxy-1-(4-methylphenyl)-3-(trifluoromethyl)-5H-isothiochromeno[4,3-c]pyrazole;3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylphenyl)furan-2-one;1-[3-(4-fluorophenyl)-2-(4-methylphenyl)imidazo[1,2-a]pyridin-8-yl]ethanone;7-methoxy-1-(4-methylphenyl)-3-(trifluoromethyl)benzo[g]indazole;2-(4-methylphenyl)-3-phenyl-1-benzofuran;5-(4-methylphenyl)-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazole
CID 161013348
2-tert-butyl-5-propan-2-ylfuran;7,8-difluoro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;8-fluoro-2-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazole;7-fluoro-2-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole;7-fluoro-2-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-methyl-5-propan-2-yl-2-(trifluoromethyl)thiophene;(5-propan-2-yl-2-pyridinyl) trifluoromethanesulfonate;2-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophene;5-propan-2-yl-2-(trifluoromethyl)-2,3-dihydro-1-benzofuran;1-propan-2-yl-3-(trifluoromethyl)pyrazole;5-propan-2-yl-2-(trifluoromethyl)-1,3-thiazole;2-propan-2-yl-5-(trifluoromethyl)thiophene
CID 161498121
1-(Difluoromethoxy)-3-propan-2-ylbenzene;1-(difluoromethoxy)-4-propan-2-ylbenzene;1-(difluoromethyl)-3-propan-2-ylbenzene;2-fluoro-4-methylsulfonyl-1-propan-2-ylbenzene;1-fluoro-4-propan-2-yl-2-(trifluoromethyl)benzene;4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;2-methyl-6-propan-2-yl-1,3-benzothiazole;3-methyl-1-propan-2-yl-1,2,4-triazole;1-methylsulfonyl-4-propan-2-ylbenzene;pentafluoro-(3-propan-2-ylphenyl)-lambda6-sulfane;pentafluoro-(4-propan-2-ylphenyl)-lambda6-sulfane;5-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;1-propan-2-ylimidazole;4-propan-2-ylpyridazine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole
CID 167559547
1-(2-tert-butylcyclopropyl)-2-methoxybenzene;3-tert-butyl-1-(3-fluorophenyl)pyrazole;2-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;1-(3-tert-butylphenyl)-4-methylpentan-2-one;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;1-(2,2-dimethylpropoxy)-2-ethylbenzene;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;1-(2,2-dimethylpropyl)-3H-indol-2-one
CID 167703604
1,3-Ditert-butylbenzene;2,5-ditert-butyl-1-benzofuran;2,6-ditert-butyl-1-benzofuran;1,4-ditert-butyl-2,5-dimethylbenzene;3,6-ditert-butyl-2,4-dimethylpyridine;2,5-ditert-butyl-1-methylimidazole;2,4-ditert-butyl-1-methylindole;2,6-ditert-butyl-1-methylindole;3,5-ditert-butyl-1-methylpyrazole;3,6-ditert-butyl-4-methylpyridazine;2,5-ditert-butyl-1-methylpyrrole;2,5-ditert-butylpyrazine;2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene;2,5-ditert-butyl-1,3,7-trimethylindole
CID 157077113
1-ethyl-4-propan-2-ylpyrazole;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;2-methyl-5-propan-2-yl-1-benzofuran;1-methyl-5-propan-2-ylindazole;1-methyl-6-propan-2-ylindazole;2-methyl-5-propan-2-ylindazole;2-methyl-5-propan-2-yl-3H-indole;1-methyl-4-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;1-phenyl-4-propan-2-ylbenzene;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-ylimidazo[1,2-a]pyridine;4-propan-2-ylpyridine;6-propan-2-ylquinoline
CID 158252198

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(3-fluorophenyl)pyrazole;2-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;1-(3-tert-butylphenyl)-4-methylpentan-2-one;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;1-(2,2-dimethylpropoxy)-2-ethylbenzene;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl 3-tert-butylbenzoate?
The IUPAC name of 3-tert-butyl-1-(3-fluorophenyl)pyrazole;2-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;1-(3-tert-butylphenyl)-4-methylpentan-2-one;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;1-(2,2-dimethylpropoxy)-2-ethylbenzene;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl 3-tert-butylbenzoate (CID 160849399) is 3-tert-butyl-1-(3-fluorophenyl)pyrazole;2-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;1-(3-tert-butylphenyl)-4-methylpentan-2-one;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;1-(2,2-dimethylpropoxy)-2-ethylbenzene;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl 3-tert-butylbenzoate.
What is the SMILES notation for 3-tert-butyl-1-(3-fluorophenyl)pyrazole;2-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;1-(3-tert-butylphenyl)-4-methylpentan-2-one;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;1-(2,2-dimethylpropoxy)-2-ethylbenzene;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl 3-tert-butylbenzoate?
The canonical SMILES for 3-tert-butyl-1-(3-fluorophenyl)pyrazole;2-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;1-(3-tert-butylphenyl)-4-methylpentan-2-one;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;1-(2,2-dimethylpropoxy)-2-ethylbenzene;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl 3-tert-butylbenzoate is CC(C)(C)CCC1=CCc2ccccc21.CC(C)(C)CCCc1nc2ccccc2s1.CC(C)(C)c1ccn(-c2cccc(F)c2)n1.CC(C)CC(=O)Cc1cccc(C(C)(C)C)c1.CC1CCc2sc(C(C)(C)C)cc2C1.CCc1ccccc1OCC(C)(C)C.COC(=O)c1cccc(C(C)(C)C)c1.COc1cccc(COCC(C)(C)C)c1.Cc1c(C(C)(C)C)oc2ccccc12.Cc1nc(-c2ccccn2)sc1C(C)(C)C.Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-(3-fluorophenyl)pyrazole;2-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;1-(3-tert-butylphenyl)-4-methylpentan-2-one;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;1-(2,2-dimethylpropoxy)-2-ethylbenzene;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl 3-tert-butylbenzoate?
The InChIKey is SJBGFXSZCYKIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O.C15H20.C14H19NS.C13H17F3N4.C13H15FN2.C13H16N2S.C13H20O2.C13H16O.C13H20O.C13H20S.C12H16O2/c1-12(2)9-15(17)11-13-7-6-8-14(10-13)16(3,4)5;1-15(2,3)11-10-13-9-8-12-6-4-5-7-14(12)13;1-14(2,3)10-6-9-13-15-11-7-4-5-8-12(11)16-13;1-7-9(6-12(3,4)5)8(2)20-11(17-7)18-10(19-20)13(14,15)16;1-13(2,3)12-7-8-16(15-12)11-6-4-5-10(14)9-11;1-9-11(13(2,3)4)16-12(15-9)10-7-5-6-8-14-10;1-13(2,3)10-15-9-11-6-5-7-12(8-11)14-4;1-9-10-7-5-6-8-11(10)14-12(9)13(2,3)4;1-5-11-8-6-7-9-12(11)14-10-13(2,3)4;1-9-5-6-11-10(7-9)8-12(14-11)13(2,3)4;1-12(2,3)10-7-5-6-9(8-10)11(13)14-4/h6-8,10,12H,9,11H2,1-5H3;4-7,9H,8,10-11H2,1-3H3;4-5,7-8H,6,9-10H2,1-3H3;6H2,1-5H3;4-9H,1-3H3;5-8H,1-4H3;5-8H,9-10H2,1-4H3;5-8H,1-4H3;6-9H,5,10H2,1-4H3;8-9H,5-7H2,1-4H3;5-8H,1-4H3.
What are the key properties of 3-tert-butyl-1-(3-fluorophenyl)pyrazole;2-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;1-(3-tert-butylphenyl)-4-methylpentan-2-one;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;1-(2,2-dimethylpropoxy)-2-ethylbenzene;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl 3-tert-butylbenzoate?
3-tert-butyl-1-(3-fluorophenyl)pyrazole;2-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;1-(3-tert-butylphenyl)-4-methylpentan-2-one;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;1-(2,2-dimethylpropoxy)-2-ethylbenzene;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl 3-tert-butylbenzoate has a molecular weight of 2392.50 g/mol, XLogP of 41.64, 20 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(3-fluorophenyl)pyrazole;2-tert-butyl-3-methyl-1-benzofuran;5-tert-butyl-4-methyl-2-pyridin-2-yl-1,3-thiazole;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;1-(3-tert-butylphenyl)-4-methylpentan-2-one;3-(3,3-dimethylbutyl)-1H-indene;2-(4,4-dimethylpentyl)-1,3-benzothiazole;1-(2,2-dimethylpropoxy)-2-ethylbenzene;1-(2,2-dimethylpropoxymethyl)-3-methoxybenzene;6-(2,2-dimethylpropyl)-5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl 3-tert-butylbenzoate is sourced from PubChem (CID 160849399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).