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

C121H180ClF3N6O17S2 — CID 159805865

About 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

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 (PubChem CID 159805865) has the molecular formula C121H180ClF3N6O17S2 and a molecular weight of 2147.38 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159805865
• Molecular Formula: C121H180ClF3N6O17S2
• Molecular Weight: 2147.38 g/mol
• Exact Mass: 2145.25
• IUPAC Name: 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
• SMILES: 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)cn1.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
• InChI: InChI=1S/C16H23NO2.C14H21ClO3S.C14H23NO.C14H22O2.C13H20N2O2S.2C13H19NO2.C13H20O2.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)12-5-4-10(8-14-12)16-11-6-7-15-9-11;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;1-10(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;2*4-5,8,11H,6-7,9H2,1-3H3;5-8H,9-10H2,1-4H3;4-7H,1-3H3
• InChIKey: NKJQAFKWKHOZEE-UHFFFAOYSA-N
• XLogP: 26.09
• TPSA: 255.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2147.38
LogP ≤ 5	26.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 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)cn1.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.

What is the InChIKey of 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?

The InChIKey is NKJQAFKWKHOZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2.C14H21ClO3S.C14H23NO.C14H22O2.C13H20N2O2S.2C13H19NO2.C13H20O2.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)12-5-4-10(8-14-12)16-11-6-7-15-9-11;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;1-10(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;2*4-5,8,11H,6-7,9H2,1-3H3;5-8H,9-10H2,1-4H3;4-7H,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 2147.38 g/mol, XLogP of 26.09, 26 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159805865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).