2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;methyl 3-tert-butylbenzoate

C117H163N7O7S — CID 158137994

IUPAC2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;methyl 3-tert-butylbenzoate
SMILESCC(C)(C)C1CCCN(c2cnccn2)C1.CC(C)(C)COc1ccc2c(c1)CCC2.CC(C)(C)c1ccc(NC(=O)c2ccccn2)cc1.CC(Oc1ccc(C#N)cc1)C(C)(C)C.CC1CCc2sc(C(C)(C)C)cc2C1.CCc1ccccc1OCC(C)(C)C.COC(=O)c1cccc(C(C)(C)C)c1.Cc1c(C(C)(C)C)oc2ccccc12.Cc1cccc(C(C)(C)C)n1
InChIInChI=1S/C16H18N2O.C14H20O.C13H21N3.C13H17NO.C13H16O.C13H20O.C13H20S.C12H16O2.C10H15N/c1-16(2,3)12-7-9-13(10-8-12)18-15(19)14-6-4-5-11-17-14;1-14(2,3)10-15-13-8-7-11-5-4-6-12(11)9-13;1-13(2,3)11-5-4-8-16(10-11)12-9-14-6-7-15-12;1-10(13(2,3)4)15-12-7-5-11(9-14)6-8-12;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;1-8-6-5-7-9(11-8)10(2,3)4/h4-11H,1-3H3,(H,18,19);7-9H,4-6,10H2,1-3H3;6-7,9,11H,4-5,8,10H2,1-3H3;5-8,10H,1-4H3;5-8H,1-4H3;6-9H,5,10H2,1-4H3;8-9H,5-7H2,1-4H3;5-8H,1-4H3;5-7H,1-4H3
InChIKeyFTOWXDMDHHWLMZ-UHFFFAOYSA-N
MW1811.70 g/mol
LogP30.68
Rot. Bonds11

About 2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;methyl 3-tert-butylbenzoate

2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;methyl 3-tert-butylbenzoate (PubChem CID 158137994) has the molecular formula C117H163N7O7S and a molecular weight of 1811.70 g/mol. Its IUPAC name is 2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;methyl 3-tert-butylbenzoate.

Molecular Properties

Compound Name2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;methyl 3-tert-butylbenzoate
PubChem CID158137994
Molecular FormulaC117H163N7O7S
Molecular Weight1811.70 g/mol
Exact Mass1810.23
IUPAC Name2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;methyl 3-tert-butylbenzoate
SMILESCC(C)(C)C1CCCN(c2cnccn2)C1.CC(C)(C)COc1ccc2c(c1)CCC2.CC(C)(C)c1ccc(NC(=O)c2ccccn2)cc1.CC(Oc1ccc(C#N)cc1)C(C)(C)C.CC1CCc2sc(C(C)(C)C)cc2C1.CCc1ccccc1OCC(C)(C)C.COC(=O)c1cccc(C(C)(C)C)c1.Cc1c(C(C)(C)C)oc2ccccc12.Cc1cccc(C(C)(C)C)n1
InChIInChI=1S/C16H18N2O.C14H20O.C13H21N3.C13H17NO.C13H16O.C13H20O.C13H20S.C12H16O2.C10H15N/c1-16(2,3)12-7-9-13(10-8-12)18-15(19)14-6-4-5-11-17-14;1-14(2,3)10-15-13-8-7-11-5-4-6-12(11)9-13;1-13(2,3)11-5-4-8-16(10-11)12-9-14-6-7-15-12;1-10(13(2,3)4)15-12-7-5-11(9-14)6-8-12;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;1-8-6-5-7-9(11-8)10(2,3)4/h4-11H,1-3H3,(H,18,19);7-9H,4-6,10H2,1-3H3;6-7,9,11H,4-5,8,10H2,1-3H3;5-8,10H,1-4H3;5-8H,1-4H3;6-9H,5,10H2,1-4H3;8-9H,5-7H2,1-4H3;5-8H,1-4H3;5-7H,1-4H3
InChIKeyFTOWXDMDHHWLMZ-UHFFFAOYSA-N
XLogP30.68
TPSA174.82 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001811.70
LogP ≤ 530.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;methyl 3-tert-butylbenzoate with MolForge

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Related Compounds

1-(2-tert-butylcyclopropyl)-4-fluorocyclohexane;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-6-methylpyridine;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;1-tert-butyl-3-(trifluoromethyl)cyclohexane;1-chloro-2-(2,2-dimethylpropoxymethyl)benzene;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3,3-dimethylbutan-2-yloxymethylbenzene;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropyl)-4-fluorobenzene;2-(2,2-dimethylpropyl)-5-methylthiophene;2,3,3-trimethylbutoxymethylbenzene
CID 159000610
1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-6-methylpyridine;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;1-tert-butyl-3-(trifluoromethyl)cyclohexane;1-chloro-2-(2,2-dimethylpropoxymethyl)benzene;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;2-(2,2-dimethylpropyl)-5-methylthiophene;methyl 5-tert-butylpyridine-3-carboxylate
CID 167699807
3-butan-2-yldibenzofuran;4-butan-2-yldibenzothiophene;2-butan-2-ylpyrazine;3-butan-2-ylpyridine;4-butan-2-ylpyridine;ethane;2-methyl-N-phenylbutanamide;phenyl 2,2-dimethylbutanoate;2-phenylethyl 2-methylbutanoate
CID 157299742
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;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;2-(4,4-dimethylpentyl)-1,3-benzothiazole;1-(2,2-dimethylpropoxy)-2-ethylbenzene;methyl 5-tert-butylpyridine-3-carboxylate
CID 157536122
1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-6-methylpyridine;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;2-(2,2-dimethylpropyl)-5-methylthiophene;methane
CID 158495285
1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-6-methylpyridine;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;1-chloro-2-(2,2-dimethylpropoxymethyl)benzene;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;2-(2,2-dimethylpropyl)-5-methylthiophene
CID 159007411
1-(2-tert-butylcyclopropyl)-4-fluorobenzene;1-tert-butyl-4-(cyclopropylmethoxy)benzene;2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;3-(2,2-dimethylpropoxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;2-(2,2-dimethylpropyl)-5-methylthiophene;methyl 5-tert-butylpyridine-3-carboxylate
CID 159468904

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;methyl 3-tert-butylbenzoate?
The IUPAC name of 2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;methyl 3-tert-butylbenzoate (CID 158137994) is 2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;methyl 3-tert-butylbenzoate.
What is the SMILES notation for 2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;methyl 3-tert-butylbenzoate?
The canonical SMILES for 2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;methyl 3-tert-butylbenzoate is CC(C)(C)C1CCCN(c2cnccn2)C1.CC(C)(C)COc1ccc2c(c1)CCC2.CC(C)(C)c1ccc(NC(=O)c2ccccn2)cc1.CC(Oc1ccc(C#N)cc1)C(C)(C)C.CC1CCc2sc(C(C)(C)C)cc2C1.CCc1ccccc1OCC(C)(C)C.COC(=O)c1cccc(C(C)(C)C)c1.Cc1c(C(C)(C)C)oc2ccccc12.Cc1cccc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;methyl 3-tert-butylbenzoate?
The InChIKey is FTOWXDMDHHWLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O.C14H20O.C13H21N3.C13H17NO.C13H16O.C13H20O.C13H20S.C12H16O2.C10H15N/c1-16(2,3)12-7-9-13(10-8-12)18-15(19)14-6-4-5-11-17-14;1-14(2,3)10-15-13-8-7-11-5-4-6-12(11)9-13;1-13(2,3)11-5-4-8-16(10-11)12-9-14-6-7-15-12;1-10(13(2,3)4)15-12-7-5-11(9-14)6-8-12;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;1-8-6-5-7-9(11-8)10(2,3)4/h4-11H,1-3H3,(H,18,19);7-9H,4-6,10H2,1-3H3;6-7,9,11H,4-5,8,10H2,1-3H3;5-8,10H,1-4H3;5-8H,1-4H3;6-9H,5,10H2,1-4H3;8-9H,5-7H2,1-4H3;5-8H,1-4H3;5-7H,1-4H3.
What are the key properties of 2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;methyl 3-tert-butylbenzoate?
2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;methyl 3-tert-butylbenzoate has a molecular weight of 1811.70 g/mol, XLogP of 30.68, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-methyl-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene;N-(4-tert-butylphenyl)pyridine-2-carboxamide;2-(3-tert-butylpiperidin-1-yl)pyrazine;4-(3,3-dimethylbutan-2-yloxy)benzonitrile;5-(2,2-dimethylpropoxy)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropoxy)-2-ethylbenzene;methyl 3-tert-butylbenzoate is sourced from PubChem (CID 158137994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).