4-tert-butyl-1-chloro-2-methoxybenzene;4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene;1-tert-butyl-4-(2-methoxyethoxy)benzene;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidin-2-one;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;4-(5-tert-butyl-2-pyridinyl)-1,4-thiazinane 1,1-dioxide;1-tert-butyl-3-(trifluoromethoxy)benzene

C119H176Cl2F3N5O16S2 — CID 158461474

IUPAC4-tert-butyl-1-chloro-2-methoxybenzene;4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene;1-tert-butyl-4-(2-methoxyethoxy)benzene;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidin-2-one;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;4-(5-tert-butyl-2-pyridinyl)-1,4-thiazinane 1,1-dioxide;1-tert-butyl-3-(trifluoromethoxy)benzene
SMILESCC(C)(C)c1ccc(Cl)c(OCCCS(C)(=O)=O)c1.CC(C)(C)c1ccc(N2CCS(=O)(=O)CC2)nc1.CC(C)(C)c1ccc(OC2CCOC2)nc1.CC(C)(C)c1ccc(OCCN2CCCC2=O)cc1.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(O)COc1ccc(C(C)(C)C)cc1.CN(C)CCOc1cccc(C(C)(C)C)c1.COCCOc1ccc(C(C)(C)C)cc1.COc1cc(C(C)(C)C)ccc1Cl
InChIInChI=1S/C16H23NO2.C14H21ClO3S.C14H23NO.C14H22O2.C13H20N2O2S.C13H19NO2.C13H20O2.C11H15ClO.C11H13F3O/c1-16(2,3)13-6-8-14(9-7-13)19-12-11-17-10-4-5-15(17)18;1-14(2,3)11-6-7-12(15)13(10-11)18-8-5-9-19(4,16)17;1-14(2,3)12-7-6-8-13(11-12)16-10-9-15(4)5;1-13(2,3)11-6-8-12(9-7-11)16-10-14(4,5)15;1-13(2,3)11-4-5-12(14-10-11)15-6-8-18(16,17)9-7-15;1-13(2,3)10-4-5-12(14-8-10)16-11-6-7-15-9-11;1-13(2,3)11-5-7-12(8-6-11)15-10-9-14-4;1-11(2,3)8-5-6-9(12)10(7-8)13-4;1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14/h6-9H,4-5,10-12H2,1-3H3;6-7,10H,5,8-9H2,1-4H3;6-8,11H,9-10H2,1-5H3;6-9,15H,10H2,1-5H3;4-5,10H,6-9H2,1-3H3;4-5,8,11H,6-7,9H2,1-3H3;5-8H,9-10H2,1-4H3;5-7H,1-4H3;4-7H,1-3H3
InChIKeyHFFOBRHZSVWVEX-UHFFFAOYSA-N
MW2124.77 g/mol
LogP27.19
Rot. Bonds25

About 4-tert-butyl-1-chloro-2-methoxybenzene;4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene;1-tert-butyl-4-(2-methoxyethoxy)benzene;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidin-2-one;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;4-(5-tert-butyl-2-pyridinyl)-1,4-thiazinane 1,1-dioxide;1-tert-butyl-3-(trifluoromethoxy)benzene

4-tert-butyl-1-chloro-2-methoxybenzene;4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene;1-tert-butyl-4-(2-methoxyethoxy)benzene;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidin-2-one;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;4-(5-tert-butyl-2-pyridinyl)-1,4-thiazinane 1,1-dioxide;1-tert-butyl-3-(trifluoromethoxy)benzene (PubChem CID 158461474) has the molecular formula C119H176Cl2F3N5O16S2 and a molecular weight of 2124.77 g/mol. Its IUPAC name is 4-tert-butyl-1-chloro-2-methoxybenzene;4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene;1-tert-butyl-4-(2-methoxyethoxy)benzene;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidin-2-one;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;4-(5-tert-butyl-2-pyridinyl)-1,4-thiazinane 1,1-dioxide;1-tert-butyl-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name4-tert-butyl-1-chloro-2-methoxybenzene;4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene;1-tert-butyl-4-(2-methoxyethoxy)benzene;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidin-2-one;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;4-(5-tert-butyl-2-pyridinyl)-1,4-thiazinane 1,1-dioxide;1-tert-butyl-3-(trifluoromethoxy)benzene
PubChem CID158461474
Molecular FormulaC119H176Cl2F3N5O16S2
Molecular Weight2124.77 g/mol
Exact Mass2122.19
IUPAC Name4-tert-butyl-1-chloro-2-methoxybenzene;4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene;1-tert-butyl-4-(2-methoxyethoxy)benzene;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidin-2-one;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;4-(5-tert-butyl-2-pyridinyl)-1,4-thiazinane 1,1-dioxide;1-tert-butyl-3-(trifluoromethoxy)benzene
SMILESCC(C)(C)c1ccc(Cl)c(OCCCS(C)(=O)=O)c1.CC(C)(C)c1ccc(N2CCS(=O)(=O)CC2)nc1.CC(C)(C)c1ccc(OC2CCOC2)nc1.CC(C)(C)c1ccc(OCCN2CCCC2=O)cc1.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(O)COc1ccc(C(C)(C)C)cc1.CN(C)CCOc1cccc(C(C)(C)C)c1.COCCOc1ccc(C(C)(C)C)cc1.COc1cc(C(C)(C)C)ccc1Cl
InChIInChI=1S/C16H23NO2.C14H21ClO3S.C14H23NO.C14H22O2.C13H20N2O2S.C13H19NO2.C13H20O2.C11H15ClO.C11H13F3O/c1-16(2,3)13-6-8-14(9-7-13)19-12-11-17-10-4-5-15(17)18;1-14(2,3)11-6-7-12(15)13(10-11)18-8-5-9-19(4,16)17;1-14(2,3)12-7-6-8-13(11-12)16-10-9-15(4)5;1-13(2,3)11-6-8-12(9-7-11)16-10-14(4,5)15;1-13(2,3)11-4-5-12(14-10-11)15-6-8-18(16,17)9-7-15;1-13(2,3)10-4-5-12(14-8-10)16-11-6-7-15-9-11;1-13(2,3)11-5-7-12(8-6-11)15-10-9-14-4;1-11(2,3)8-5-6-9(12)10(7-8)13-4;1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14/h6-9H,4-5,10-12H2,1-3H3;6-7,10H,5,8-9H2,1-4H3;6-8,11H,9-10H2,1-5H3;6-9,15H,10H2,1-5H3;4-5,10H,6-9H2,1-3H3;4-5,8,11H,6-7,9H2,1-3H3;5-8H,9-10H2,1-4H3;5-7H,1-4H3;4-7H,1-3H3
InChIKeyHFFOBRHZSVWVEX-UHFFFAOYSA-N
XLogP27.19
TPSA233.38 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002124.77
LogP ≤ 527.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-1-chloro-2-methoxybenzene;4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene;1-tert-butyl-4-(2-methoxyethoxy)benzene;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidin-2-one;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;4-(5-tert-butyl-2-pyridinyl)-1,4-thiazinane 1,1-dioxide;1-tert-butyl-3-(trifluoromethoxy)benzene with MolForge

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Related Compounds

4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene;1-tert-butyl-4-(2-methoxyethoxy)benzene;2-tert-butyl-5-(oxolan-3-yloxy)pyridine;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidin-2-one;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;4-(5-tert-butyl-2-pyridinyl)-1,4-thiazinane 1,1-dioxide;1-tert-butyl-3-(trifluoromethoxy)benzene
CID 159805865
5-tert-butyl-2-cyclobutyloxypyridine;1-tert-butyl-4-(2-methoxyethoxy)benzene;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidin-2-one;3-[(3-tert-butylphenoxy)methyl]-1-methylpiperidine;4-[(3-tert-butylphenoxy)methyl]-1-methylpiperidine;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;4-(5-tert-butyl-2-pyridinyl)-1,4-thiazinane 1,1-dioxide;1-tert-butyl-3-(trifluoromethoxy)benzene;methane
CID 161052965
4-tert-butyl-1-chloro-2-methoxybenzene;4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene;5-tert-butyl-2-cyclobutyloxypyridine;1-tert-butyl-4-(2-methoxyethoxy)benzene;2-tert-butyl-5-(oxolan-3-yloxy)pyridine;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidin-2-one;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;4-(5-tert-butyl-2-pyridinyl)-1,4-thiazinane 1,1-dioxide;1-tert-butyl-3-(trifluoromethoxy)benzene
CID 162144362
4-Tert-butyl-1-chloro-2-methoxybenzene;5-tert-butyl-2-cyclobutyloxypyridine;1-tert-butyl-4-(2-methoxyethoxy)benzene;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidin-2-one;4-[(3-tert-butylphenoxy)methyl]-1-methylpiperidine;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;4-(4-tert-butylphenyl)-1,4-thiazinane 1,1-dioxide
CID 160585448
4-tert-butyl-1-chloro-2-methoxybenzene;5-tert-butyl-2-cyclobutyloxypyridine;1-tert-butyl-4-(2-methoxyethoxy)benzene;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidin-2-one;3-[(3-tert-butylphenoxy)methyl]-1-methylpiperidine;4-[(3-tert-butylphenoxy)methyl]-1-methylpiperidine;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;4-(5-tert-butyl-2-pyridinyl)-1,4-thiazinane 1,1-dioxide
CID 161394749
4-tert-butyl-1-chloro-2-methoxybenzene;4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene;5-tert-butyl-2-cyclobutyloxypyridine;1-tert-butyl-4-(2-methoxyethoxy)benzene;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;3-[(3-tert-butylphenoxy)methyl]-1-methylpiperidine;4-[(3-tert-butylphenoxy)methyl]-1-methylpiperidine;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;1-[2-[(5-tert-butyl-2-pyridinyl)oxy]ethyl]pyrrolidin-2-one;4-(5-tert-butyl-2-pyridinyl)-1,4-thiazinane 1,1-dioxide
CID 161918779

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-chloro-2-methoxybenzene;4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene;1-tert-butyl-4-(2-methoxyethoxy)benzene;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidin-2-one;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;4-(5-tert-butyl-2-pyridinyl)-1,4-thiazinane 1,1-dioxide;1-tert-butyl-3-(trifluoromethoxy)benzene?
The IUPAC name of 4-tert-butyl-1-chloro-2-methoxybenzene;4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene;1-tert-butyl-4-(2-methoxyethoxy)benzene;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidin-2-one;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;4-(5-tert-butyl-2-pyridinyl)-1,4-thiazinane 1,1-dioxide;1-tert-butyl-3-(trifluoromethoxy)benzene (CID 158461474) is 4-tert-butyl-1-chloro-2-methoxybenzene;4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene;1-tert-butyl-4-(2-methoxyethoxy)benzene;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidin-2-one;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;4-(5-tert-butyl-2-pyridinyl)-1,4-thiazinane 1,1-dioxide;1-tert-butyl-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 4-tert-butyl-1-chloro-2-methoxybenzene;4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene;1-tert-butyl-4-(2-methoxyethoxy)benzene;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidin-2-one;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;4-(5-tert-butyl-2-pyridinyl)-1,4-thiazinane 1,1-dioxide;1-tert-butyl-3-(trifluoromethoxy)benzene?
The canonical SMILES for 4-tert-butyl-1-chloro-2-methoxybenzene;4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene;1-tert-butyl-4-(2-methoxyethoxy)benzene;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidin-2-one;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;4-(5-tert-butyl-2-pyridinyl)-1,4-thiazinane 1,1-dioxide;1-tert-butyl-3-(trifluoromethoxy)benzene is CC(C)(C)c1ccc(Cl)c(OCCCS(C)(=O)=O)c1.CC(C)(C)c1ccc(N2CCS(=O)(=O)CC2)nc1.CC(C)(C)c1ccc(OC2CCOC2)nc1.CC(C)(C)c1ccc(OCCN2CCCC2=O)cc1.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(O)COc1ccc(C(C)(C)C)cc1.CN(C)CCOc1cccc(C(C)(C)C)c1.COCCOc1ccc(C(C)(C)C)cc1.COc1cc(C(C)(C)C)ccc1Cl.
What is the InChIKey of 4-tert-butyl-1-chloro-2-methoxybenzene;4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene;1-tert-butyl-4-(2-methoxyethoxy)benzene;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidin-2-one;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;4-(5-tert-butyl-2-pyridinyl)-1,4-thiazinane 1,1-dioxide;1-tert-butyl-3-(trifluoromethoxy)benzene?
The InChIKey is HFFOBRHZSVWVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2.C14H21ClO3S.C14H23NO.C14H22O2.C13H20N2O2S.C13H19NO2.C13H20O2.C11H15ClO.C11H13F3O/c1-16(2,3)13-6-8-14(9-7-13)19-12-11-17-10-4-5-15(17)18;1-14(2,3)11-6-7-12(15)13(10-11)18-8-5-9-19(4,16)17;1-14(2,3)12-7-6-8-13(11-12)16-10-9-15(4)5;1-13(2,3)11-6-8-12(9-7-11)16-10-14(4,5)15;1-13(2,3)11-4-5-12(14-10-11)15-6-8-18(16,17)9-7-15;1-13(2,3)10-4-5-12(14-8-10)16-11-6-7-15-9-11;1-13(2,3)11-5-7-12(8-6-11)15-10-9-14-4;1-11(2,3)8-5-6-9(12)10(7-8)13-4;1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14/h6-9H,4-5,10-12H2,1-3H3;6-7,10H,5,8-9H2,1-4H3;6-8,11H,9-10H2,1-5H3;6-9,15H,10H2,1-5H3;4-5,10H,6-9H2,1-3H3;4-5,8,11H,6-7,9H2,1-3H3;5-8H,9-10H2,1-4H3;5-7H,1-4H3;4-7H,1-3H3.
What are the key properties of 4-tert-butyl-1-chloro-2-methoxybenzene;4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene;1-tert-butyl-4-(2-methoxyethoxy)benzene;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidin-2-one;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;4-(5-tert-butyl-2-pyridinyl)-1,4-thiazinane 1,1-dioxide;1-tert-butyl-3-(trifluoromethoxy)benzene?
4-tert-butyl-1-chloro-2-methoxybenzene;4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene;1-tert-butyl-4-(2-methoxyethoxy)benzene;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidin-2-one;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;4-(5-tert-butyl-2-pyridinyl)-1,4-thiazinane 1,1-dioxide;1-tert-butyl-3-(trifluoromethoxy)benzene has a molecular weight of 2124.77 g/mol, XLogP of 27.19, 25 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-chloro-2-methoxybenzene;4-tert-butyl-1-chloro-2-(3-methylsulfonylpropoxy)benzene;1-tert-butyl-4-(2-methoxyethoxy)benzene;5-tert-butyl-2-(oxolan-3-yloxy)pyridine;2-(3-tert-butylphenoxy)-N,N-dimethylethanamine;1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidin-2-one;1-(4-tert-butylphenoxy)-2-methylpropan-2-ol;4-(5-tert-butyl-2-pyridinyl)-1,4-thiazinane 1,1-dioxide;1-tert-butyl-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 158461474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).