1,2-dimethoxy-4-propan-2-ylbenzene;(1S)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;2-fluoro-1-methoxy-4-propan-2-ylbenzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-yl-1,3-benzothiazole;4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;1-phenyl-4-propan-2-ylbenzene;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;1-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-ylbicyclo[2.2.1]heptan-2-one;6-propan-2-yl-1H-indazole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;7-propan-2-ylquinoline

C219H277FN10O8S3 — CID 158257482

IUPAC1,2-dimethoxy-4-propan-2-ylbenzene;(1S)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;2-fluoro-1-methoxy-4-propan-2-ylbenzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-yl-1,3-benzothiazole;4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;1-phenyl-4-propan-2-ylbenzene;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;1-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-ylbicyclo[2.2.1]heptan-2-one;6-propan-2-yl-1H-indazole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;7-propan-2-ylquinoline
SMILESCC(C)C#Cc1ccccc1.CC(C)C12CCC(CC1)C2.CC(C)C12CCC(CC1=O)C2.CC(C)C[C@@]12CCC(CC1=O)C2(C)C.CC(C)C[C@]12CCC(CC1=O)C2(C)C.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2ccccc2c1.CC(C)c1ccc2cccnc2c1.CC(C)c1ccc2ccncc2c1.CC(C)c1ccc2cn[nH]c2c1.CC(C)c1ccc2cnccc2c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccc2ncsc2c1.CC(C)c1cccc2ccccc12.COc1ccc(C(C)C)cc1F.COc1ccc(C(C)C)cc1OC.Cc1csc(-c2ccc(C(C)C)cc2)n1.Cc1nc2ccc(C(C)C)cc2s1
InChIInChI=1S/C15H16.C13H15NS.2C13H22O.2C13H14.3C12H13N.C11H13NS.C11H16O2.C11H12.C10H13FO.2C10H12N2.C10H11NS.C10H12O2.C10H16O.C10H18/c1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-9(2)11-4-6-12(7-5-11)13-14-10(3)8-15-13;2*1-9(2)8-13-6-5-10(7-11(13)14)12(13,3)4;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-9(2)10-3-4-12-8-13-6-5-11(12)7-10;1-9(2)11-4-3-10-5-6-13-8-12(10)7-11;1-9(2)11-6-5-10-4-3-7-13-12(10)8-11;1-7(2)9-4-5-10-11(6-9)13-8(3)12-10;1-8(2)9-5-6-10(12-3)11(7-9)13-4;1-10(2)8-9-11-6-4-3-5-7-11;1-7(2)8-4-5-10(12-3)9(11)6-8;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-3-4-9-6-11-12-10(9)5-8;2*1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)10-4-3-8(6-10)5-9(10)11;1-8(2)10-5-3-9(7-10)4-6-10/h3-12H,1-2H3;4-9H,1-3H3;2*9-10H,5-8H2,1-4H3;2*3-10H,1-2H3;3*3-9H,1-2H3;4-7H,1-3H3;5-8H,1-4H3;3-7,10H,1-2H3;4-7H,1-3H3;2*3-7H,1-2H3,(H,11,12);3-7H,1-2H3;3-5,7H,6H2,1-2H3;7-8H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3/t;;2*10?,13-;;;;;;;;;;;;;;;/m..10.............../s1
InChIKeyGHLPZZSMYPUOLA-VSMMVSDOSA-N
MW3292.89 g/mol
LogP62.74
Rot. Bonds25

About 1,2-dimethoxy-4-propan-2-ylbenzene;(1S)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;2-fluoro-1-methoxy-4-propan-2-ylbenzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-yl-1,3-benzothiazole;4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;1-phenyl-4-propan-2-ylbenzene;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;1-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-ylbicyclo[2.2.1]heptan-2-one;6-propan-2-yl-1H-indazole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;7-propan-2-ylquinoline

1,2-dimethoxy-4-propan-2-ylbenzene;(1S)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;2-fluoro-1-methoxy-4-propan-2-ylbenzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-yl-1,3-benzothiazole;4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;1-phenyl-4-propan-2-ylbenzene;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;1-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-ylbicyclo[2.2.1]heptan-2-one;6-propan-2-yl-1H-indazole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;7-propan-2-ylquinoline (PubChem CID 158257482) has the molecular formula C219H277FN10O8S3 and a molecular weight of 3292.89 g/mol. Its IUPAC name is 1,2-dimethoxy-4-propan-2-ylbenzene;(1S)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;2-fluoro-1-methoxy-4-propan-2-ylbenzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-yl-1,3-benzothiazole;4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;1-phenyl-4-propan-2-ylbenzene;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;1-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-ylbicyclo[2.2.1]heptan-2-one;6-propan-2-yl-1H-indazole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;7-propan-2-ylquinoline.

Molecular Properties

Compound Name1,2-dimethoxy-4-propan-2-ylbenzene;(1S)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;2-fluoro-1-methoxy-4-propan-2-ylbenzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-yl-1,3-benzothiazole;4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;1-phenyl-4-propan-2-ylbenzene;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;1-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-ylbicyclo[2.2.1]heptan-2-one;6-propan-2-yl-1H-indazole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;7-propan-2-ylquinoline
PubChem CID158257482
Molecular FormulaC219H277FN10O8S3
Molecular Weight3292.89 g/mol
Exact Mass3290.07
IUPAC Name1,2-dimethoxy-4-propan-2-ylbenzene;(1S)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;2-fluoro-1-methoxy-4-propan-2-ylbenzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-yl-1,3-benzothiazole;4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;1-phenyl-4-propan-2-ylbenzene;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;1-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-ylbicyclo[2.2.1]heptan-2-one;6-propan-2-yl-1H-indazole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;7-propan-2-ylquinoline
SMILESCC(C)C#Cc1ccccc1.CC(C)C12CCC(CC1)C2.CC(C)C12CCC(CC1=O)C2.CC(C)C[C@@]12CCC(CC1=O)C2(C)C.CC(C)C[C@]12CCC(CC1=O)C2(C)C.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2ccccc2c1.CC(C)c1ccc2cccnc2c1.CC(C)c1ccc2ccncc2c1.CC(C)c1ccc2cn[nH]c2c1.CC(C)c1ccc2cnccc2c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccc2ncsc2c1.CC(C)c1cccc2ccccc12.COc1ccc(C(C)C)cc1F.COc1ccc(C(C)C)cc1OC.Cc1csc(-c2ccc(C(C)C)cc2)n1.Cc1nc2ccc(C(C)C)cc2s1
InChIInChI=1S/C15H16.C13H15NS.2C13H22O.2C13H14.3C12H13N.C11H13NS.C11H16O2.C11H12.C10H13FO.2C10H12N2.C10H11NS.C10H12O2.C10H16O.C10H18/c1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-9(2)11-4-6-12(7-5-11)13-14-10(3)8-15-13;2*1-9(2)8-13-6-5-10(7-11(13)14)12(13,3)4;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-9(2)10-3-4-12-8-13-6-5-11(12)7-10;1-9(2)11-4-3-10-5-6-13-8-12(10)7-11;1-9(2)11-6-5-10-4-3-7-13-12(10)8-11;1-7(2)9-4-5-10-11(6-9)13-8(3)12-10;1-8(2)9-5-6-10(12-3)11(7-9)13-4;1-10(2)8-9-11-6-4-3-5-7-11;1-7(2)8-4-5-10(12-3)9(11)6-8;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-3-4-9-6-11-12-10(9)5-8;2*1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)10-4-3-8(6-10)5-9(10)11;1-8(2)10-5-3-9(7-10)4-6-10/h3-12H,1-2H3;4-9H,1-3H3;2*9-10H,5-8H2,1-4H3;2*3-10H,1-2H3;3*3-9H,1-2H3;4-7H,1-3H3;5-8H,1-4H3;3-7,10H,1-2H3;4-7H,1-3H3;2*3-7H,1-2H3,(H,11,12);3-7H,1-2H3;3-5,7H,6H2,1-2H3;7-8H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3/t;;2*10?,13-;;;;;;;;;;;;;;;/m..10.............../s1
InChIKeyGHLPZZSMYPUOLA-VSMMVSDOSA-N
XLogP62.74
TPSA232.06 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds25
Heavy Atoms241
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003292.89
LogP ≤ 562.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1,2-dimethoxy-4-propan-2-ylbenzene;(1S)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;2-fluoro-1-methoxy-4-propan-2-ylbenzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-yl-1,3-benzothiazole;4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;1-phenyl-4-propan-2-ylbenzene;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;1-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-ylbicyclo[2.2.1]heptan-2-one;6-propan-2-yl-1H-indazole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;7-propan-2-ylquinoline with MolForge

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Launch Full Analysis

Related Compounds

6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-1,2-dimethoxybenzene;2-tert-butyl-4-fluorofuran;1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene;2-tert-butylfuran;5-tert-butyl-1H-indazole;5-tert-butyl-2H-isoindole;1-tert-butyl-4-methoxybenzene;2-tert-butylnaphthalene;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene
CID 157050189
3-tert-butylbenzenesulfonamide;6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-1,2-dimethoxybenzene;2-tert-butyl-4-fluorofuran;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene;2-tert-butylfuran;5-tert-butyl-1H-indazole;5-tert-butyl-2H-isoindole;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;2-tert-butylnaphthalene;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene
CID 157261216
3-tert-butylbenzenesulfonamide;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;4-tert-butyl-1,2-dimethoxybenzene;2-tert-butyl-4-fluorofuran;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene;2-tert-butylfuran;5-tert-butyl-2H-isoindole;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;2-tert-butylnaphthalene;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene;1,2-difluoro-4-methylbenzene;6-methyl-1H-benzimidazole;5-methyl-1H-indazole
CID 158340957
3-tert-butylbenzenesulfonamide;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;4-tert-butyl-1,2-dimethoxybenzene;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene;2-tert-butylfuran;5-tert-butyl-2H-isoindole;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;2-tert-butyl-4-methylfuran;2-tert-butylnaphthalene;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene;1,2-difluoro-4-methylbenzene;6-methyl-1H-benzimidazole;5-methyl-1H-indazole
CID 158611058
6-tert-butyl-1H-benzimidazole;5-tert-butyl-2-benzothiophene;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;4-tert-butyl-1,2-dimethoxybenzene;2-tert-butyl-4-fluorofuran;1-tert-butyl-3-fluoro-5-methoxybenzene;1-tert-butyl-2-fluoro-3-(trifluoromethoxy)benzene;2-tert-butylfuran;5-tert-butyl-1H-indazole;5-tert-butyl-2H-isoindole;1-tert-butyl-4-methoxybenzene;2-tert-butylnaphthalene;7-tert-butylquinoline;6-tert-butylquinoxaline;2-tert-butylthiophene
CID 161420728
2-tert-butyl-5-methylidenecyclohexa-1,3-diene;4,4-dimethylpentylcyclohexane;5-(2,2-dimethylpropyl)-1,3-benzodioxole;6-(2,2-dimethylpropyl)-1,3-benzothiazole;5-(2,2-dimethylpropyl)-2,3-dihydro-1H-indene;2-(2,2-dimethylpropyl)-1-ethylbenzimidazole;5-(2,2-dimethylpropyl)-1-methylbenzotriazole;3-(2,2-dimethylpropyl)-1-methylindazole;4-(2,2-dimethylpropyl)-1-methylpiperidine;6-(2,2-dimethylpropyl)-1-methyl-1,2,3,4-tetrahydronaphthalene;6-(2,2-dimethylpropyl)-2-propyl-3H-isoindol-1-one;2-(2,2-dimethylpropyl)spiro[3.5]nonane;bis(6-(2,2-dimethylpropyl)-1,2,3,4-tetrahydronaphthalene);7-(2,2-dimethylpropyl)-1,2,3,4-tetrahydroquinoline;7-(2,2-dimethylpropyl)-1-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalene
CID 161521525
bis(6-propan-2-yl-1H-benzimidazole);5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylfuran;5-propan-2-yl-1H-indole;6-propan-2-yl-1H-indole;1-(3-propan-2-ylphenyl)imidazole;1-(3-propan-2-ylphenyl)pyrazole;3-(3-propan-2-ylphenyl)pyridine;1-(3-propan-2-ylphenyl)tetrazole;1-(3-propan-2-ylphenyl)-1,2,4-triazole;4-(3-propan-2-ylphenyl)-1,2,4-triazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;6-propan-2-yl-1H-pyridin-2-one
CID 157187726
6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-indazole;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline
CID 157759875
5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;5-tert-butyl-3H-indole;6-tert-butyl-1H-isoindole;6-tert-butylquinoline;6-tert-butylquinoxaline
CID 158114675
5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;5-tert-butyl-3H-indole;6-tert-butyl-1H-isoindole;6-tert-butylquinoline;6-tert-butylquinoxaline;6-propan-2-yl-1,3-benzothiazole
CID 158325406
2-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1H-indene;5-tert-butyl-2,3-dihydroinden-1-one;5-tert-butyl-2,3-dihydro-1H-indole;3-tert-butyl-9-ethylcarbazole;3-tert-butylfluoren-9-one;6-tert-butylisoquinoline;2-tert-butyl-6-methoxy-4-methyl-1,3-benzothiazole;3-tert-butyl-1-methylindole;2-tert-butylnaphthalene;3-tert-butylquinoline
CID 159286714
1,2-dimethoxy-4-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-(1-methylcyclopropyl)-4-propan-2-ylbenzene;2-methyl-5-(4-propan-2-ylphenyl)-1,3-oxazole;5-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;(1S)-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;propane;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;4-propan-2-ylbenzoic acid;6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1H-indazole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;1-(2-propan-2-ylphenyl)ethanone;1-(3-propan-2-ylphenyl)ethanone;1-(4-propan-2-ylphenyl)ethanone;2-(4-propan-2-ylphenyl)-1,3,4-oxadiazole;5-propan-2-ylquinoline
CID 159753425

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxy-4-propan-2-ylbenzene;(1S)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;2-fluoro-1-methoxy-4-propan-2-ylbenzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-yl-1,3-benzothiazole;4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;1-phenyl-4-propan-2-ylbenzene;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;1-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-ylbicyclo[2.2.1]heptan-2-one;6-propan-2-yl-1H-indazole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;7-propan-2-ylquinoline?
The IUPAC name of 1,2-dimethoxy-4-propan-2-ylbenzene;(1S)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;2-fluoro-1-methoxy-4-propan-2-ylbenzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-yl-1,3-benzothiazole;4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;1-phenyl-4-propan-2-ylbenzene;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;1-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-ylbicyclo[2.2.1]heptan-2-one;6-propan-2-yl-1H-indazole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;7-propan-2-ylquinoline (CID 158257482) is 1,2-dimethoxy-4-propan-2-ylbenzene;(1S)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;2-fluoro-1-methoxy-4-propan-2-ylbenzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-yl-1,3-benzothiazole;4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;1-phenyl-4-propan-2-ylbenzene;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;1-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-ylbicyclo[2.2.1]heptan-2-one;6-propan-2-yl-1H-indazole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;7-propan-2-ylquinoline.
What is the SMILES notation for 1,2-dimethoxy-4-propan-2-ylbenzene;(1S)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;2-fluoro-1-methoxy-4-propan-2-ylbenzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-yl-1,3-benzothiazole;4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;1-phenyl-4-propan-2-ylbenzene;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;1-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-ylbicyclo[2.2.1]heptan-2-one;6-propan-2-yl-1H-indazole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;7-propan-2-ylquinoline?
The canonical SMILES for 1,2-dimethoxy-4-propan-2-ylbenzene;(1S)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;2-fluoro-1-methoxy-4-propan-2-ylbenzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-yl-1,3-benzothiazole;4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;1-phenyl-4-propan-2-ylbenzene;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;1-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-ylbicyclo[2.2.1]heptan-2-one;6-propan-2-yl-1H-indazole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;7-propan-2-ylquinoline is CC(C)C#Cc1ccccc1.CC(C)C12CCC(CC1)C2.CC(C)C12CCC(CC1=O)C2.CC(C)C[C@@]12CCC(CC1=O)C2(C)C.CC(C)C[C@]12CCC(CC1=O)C2(C)C.CC(C)c1ccc(-c2ccccc2)cc1.CC(C)c1ccc2c(c1)OCO2.CC(C)c1ccc2ccccc2c1.CC(C)c1ccc2cccnc2c1.CC(C)c1ccc2ccncc2c1.CC(C)c1ccc2cn[nH]c2c1.CC(C)c1ccc2cnccc2c1.CC(C)c1ccc2nc[nH]c2c1.CC(C)c1ccc2ncsc2c1.CC(C)c1cccc2ccccc12.COc1ccc(C(C)C)cc1F.COc1ccc(C(C)C)cc1OC.Cc1csc(-c2ccc(C(C)C)cc2)n1.Cc1nc2ccc(C(C)C)cc2s1.
What is the InChIKey of 1,2-dimethoxy-4-propan-2-ylbenzene;(1S)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;2-fluoro-1-methoxy-4-propan-2-ylbenzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-yl-1,3-benzothiazole;4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;1-phenyl-4-propan-2-ylbenzene;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;1-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-ylbicyclo[2.2.1]heptan-2-one;6-propan-2-yl-1H-indazole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;7-propan-2-ylquinoline?
The InChIKey is GHLPZZSMYPUOLA-VSMMVSDOSA-N. The full InChI is InChI=1S/C15H16.C13H15NS.2C13H22O.2C13H14.3C12H13N.C11H13NS.C11H16O2.C11H12.C10H13FO.2C10H12N2.C10H11NS.C10H12O2.C10H16O.C10H18/c1-12(2)13-8-10-15(11-9-13)14-6-4-3-5-7-14;1-9(2)11-4-6-12(7-5-11)13-14-10(3)8-15-13;2*1-9(2)8-13-6-5-10(7-11(13)14)12(13,3)4;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-9(2)10-3-4-12-8-13-6-5-11(12)7-10;1-9(2)11-4-3-10-5-6-13-8-12(10)7-11;1-9(2)11-6-5-10-4-3-7-13-12(10)8-11;1-7(2)9-4-5-10-11(6-9)13-8(3)12-10;1-8(2)9-5-6-10(12-3)11(7-9)13-4;1-10(2)8-9-11-6-4-3-5-7-11;1-7(2)8-4-5-10(12-3)9(11)6-8;1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)8-3-4-9-6-11-12-10(9)5-8;2*1-7(2)8-3-4-9-10(5-8)12-6-11-9;1-7(2)10-4-3-8(6-10)5-9(10)11;1-8(2)10-5-3-9(7-10)4-6-10/h3-12H,1-2H3;4-9H,1-3H3;2*9-10H,5-8H2,1-4H3;2*3-10H,1-2H3;3*3-9H,1-2H3;4-7H,1-3H3;5-8H,1-4H3;3-7,10H,1-2H3;4-7H,1-3H3;2*3-7H,1-2H3,(H,11,12);3-7H,1-2H3;3-5,7H,6H2,1-2H3;7-8H,3-6H2,1-2H3;8-9H,3-7H2,1-2H3/t;;2*10?,13-;;;;;;;;;;;;;;;/m..10.............../s1.
What are the key properties of 1,2-dimethoxy-4-propan-2-ylbenzene;(1S)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;2-fluoro-1-methoxy-4-propan-2-ylbenzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-yl-1,3-benzothiazole;4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;1-phenyl-4-propan-2-ylbenzene;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;1-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-ylbicyclo[2.2.1]heptan-2-one;6-propan-2-yl-1H-indazole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;7-propan-2-ylquinoline?
1,2-dimethoxy-4-propan-2-ylbenzene;(1S)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;2-fluoro-1-methoxy-4-propan-2-ylbenzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-yl-1,3-benzothiazole;4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;1-phenyl-4-propan-2-ylbenzene;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;1-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-ylbicyclo[2.2.1]heptan-2-one;6-propan-2-yl-1H-indazole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;7-propan-2-ylquinoline has a molecular weight of 3292.89 g/mol, XLogP of 62.74, 25 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-4-propan-2-ylbenzene;(1S)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one;2-fluoro-1-methoxy-4-propan-2-ylbenzene;3-methylbut-1-ynylbenzene;2-methyl-6-propan-2-yl-1,3-benzothiazole;4-methyl-2-(4-propan-2-ylphenyl)-1,3-thiazole;1-phenyl-4-propan-2-ylbenzene;6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;1-propan-2-ylbicyclo[2.2.1]heptane;1-propan-2-ylbicyclo[2.2.1]heptan-2-one;6-propan-2-yl-1H-indazole;6-propan-2-ylisoquinoline;7-propan-2-ylisoquinoline;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;7-propan-2-ylquinoline is sourced from PubChem (CID 158257482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).