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

C111H166ClN5O13S — CID 160585448

IUPAC4-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
SMILESCC(C)(C)c1ccc(N2CCS(=O)(=O)CC2)cc1.CC(C)(C)c1ccc(OC2CCC2)nc1.CC(C)(C)c1ccc(OC2CCOC2)nc1.CC(C)(C)c1ccc(OCCN2CCCC2=O)cc1.CC(C)(O)COc1ccc(C(C)(C)C)cc1.CN1CCC(COc2cccc(C(C)(C)C)c2)CC1.COCCOc1ccc(C(C)(C)C)cc1.COc1cc(C(C)(C)C)ccc1Cl
InChIInChI=1S/C17H27NO.C16H23NO2.C14H21NO2S.C14H22O2.C13H19NO2.C13H19NO.C13H20O2.C11H15ClO/c1-17(2,3)15-6-5-7-16(12-15)19-13-14-8-10-18(4)11-9-14;1-16(2,3)13-6-8-14(9-7-13)19-12-11-17-10-4-5-15(17)18;1-14(2,3)12-4-6-13(7-5-12)15-8-10-18(16,17)11-9-15;1-13(2,3)11-6-8-12(9-7-11)16-10-14(4,5)15;1-13(2,3)10-4-5-12(14-8-10)16-11-6-7-15-9-11;1-13(2,3)10-7-8-12(14-9-10)15-11-5-4-6-11;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/h5-7,12,14H,8-11,13H2,1-4H3;6-9H,4-5,10-12H2,1-3H3;4-7H,8-11H2,1-3H3;6-9,15H,10H2,1-5H3;4-5,8,11H,6-7,9H2,1-3H3;7-9,11H,4-6H2,1-3H3;5-8H,9-10H2,1-4H3;5-7H,1-4H3
InChIKeyRCIIFZLGHVCVSD-UHFFFAOYSA-N
MW1846.09 g/mol
LogP24.56
Rot. Bonds20

About 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

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 (PubChem CID 160585448) has the molecular formula C111H166ClN5O13S and a molecular weight of 1846.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID160585448
Molecular FormulaC111H166ClN5O13S
Molecular Weight1846.09 g/mol
Exact Mass1844.19
IUPAC Name4-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
SMILESCC(C)(C)c1ccc(N2CCS(=O)(=O)CC2)cc1.CC(C)(C)c1ccc(OC2CCC2)nc1.CC(C)(C)c1ccc(OC2CCOC2)nc1.CC(C)(C)c1ccc(OCCN2CCCC2=O)cc1.CC(C)(O)COc1ccc(C(C)(C)C)cc1.CN1CCC(COc2cccc(C(C)(C)C)c2)CC1.COCCOc1ccc(C(C)(C)C)cc1.COc1cc(C(C)(C)C)ccc1Cl
InChIInChI=1S/C17H27NO.C16H23NO2.C14H21NO2S.C14H22O2.C13H19NO2.C13H19NO.C13H20O2.C11H15ClO/c1-17(2,3)15-6-5-7-16(12-15)19-13-14-8-10-18(4)11-9-14;1-16(2,3)13-6-8-14(9-7-13)19-12-11-17-10-4-5-15(17)18;1-14(2,3)12-4-6-13(7-5-12)15-8-10-18(16,17)11-9-15;1-13(2,3)11-6-8-12(9-7-11)16-10-14(4,5)15;1-13(2,3)10-4-5-12(14-8-10)16-11-6-7-15-9-11;1-13(2,3)10-7-8-12(14-9-10)15-11-5-4-6-11;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/h5-7,12,14H,8-11,13H2,1-4H3;6-9H,4-5,10-12H2,1-3H3;4-7H,8-11H2,1-3H3;6-9,15H,10H2,1-5H3;4-5,8,11H,6-7,9H2,1-3H3;7-9,11H,4-6H2,1-3H3;5-8H,9-10H2,1-4H3;5-7H,1-4H3
InChIKeyRCIIFZLGHVCVSD-UHFFFAOYSA-N
XLogP24.56
TPSA190.01 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001846.09
LogP ≤ 524.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
2-[(5-Tert-butyl-2-chlorophenoxy)methyl]pyridine;4-tert-butyl-2-fluoro-1-(2-methoxyethoxy)benzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-3-(2-methoxyethoxy)benzene;1-tert-butyl-3-(3-methylsulfonylpropoxy)benzene;2-(3-tert-butylphenoxy)ethanol;3-[(3-tert-butylphenoxy)methyl]-1-methylpiperidine;4-[(3-tert-butylphenoxy)methyl]-1-methylpiperidine;2-(3-tert-butylphenoxy)-2-methylpropan-1-ol;2-(3-tert-butylphenoxy)-1-morpholin-4-ylethanone;1-[3-(3-tert-butylphenoxy)propyl]pyrrolidin-2-one;2-[4-(3-tert-butylphenyl)piperazin-1-yl]ethanol
CID 158049658
4-Tert-butyl-1-chloro-2-methoxybenzene;2-[(5-tert-butyl-2-chlorophenoxy)methyl]pyridine;4-tert-butyl-2-fluoro-1-(2-methoxyethoxy)benzene;1-tert-butyl-4-(2-methoxyethoxy)benzene;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;2-(3-tert-butylphenoxy)-2-methylpropan-1-ol;2-[4-(3-tert-butylphenyl)piperazin-1-yl]ethanol
CID 161233688
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
2-[(5-Tert-butyl-2-chlorophenoxy)methyl]pyridine;4-tert-butyl-2-fluoro-1-(2-methoxyethoxy)benzene;5-tert-butyl-2-(2-methoxyethoxy)pyridine;5-tert-butyl-2-[(1-methylpiperidin-4-yl)methoxy]pyridine;5-tert-butyl-2-(3-methylsulfonylpropoxy)pyridine;2-(3-tert-butylphenoxy)ethanol;2-(3-tert-butylphenoxy)-2-methylpropan-1-ol;2-[4-(3-tert-butylphenyl)piperazin-1-yl]ethanol;5-tert-butyl-2-propan-2-yloxypyridine;5-tert-butyl-2-(trideuteriomethoxy)pyridine
CID 161829610
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;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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(N2CCS(=O)(=O)CC2)cc1.CC(C)(C)c1ccc(OC2CCC2)nc1.CC(C)(C)c1ccc(OC2CCOC2)nc1.CC(C)(C)c1ccc(OCCN2CCCC2=O)cc1.CC(C)(O)COc1ccc(C(C)(C)C)cc1.CN1CCC(COc2cccc(C(C)(C)C)c2)CC1.COCCOc1ccc(C(C)(C)C)cc1.COc1cc(C(C)(C)C)ccc1Cl.
What is the InChIKey of 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?
The InChIKey is RCIIFZLGHVCVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO.C16H23NO2.C14H21NO2S.C14H22O2.C13H19NO2.C13H19NO.C13H20O2.C11H15ClO/c1-17(2,3)15-6-5-7-16(12-15)19-13-14-8-10-18(4)11-9-14;1-16(2,3)13-6-8-14(9-7-13)19-12-11-17-10-4-5-15(17)18;1-14(2,3)12-4-6-13(7-5-12)15-8-10-18(16,17)11-9-15;1-13(2,3)11-6-8-12(9-7-11)16-10-14(4,5)15;1-13(2,3)10-4-5-12(14-8-10)16-11-6-7-15-9-11;1-13(2,3)10-7-8-12(14-9-10)15-11-5-4-6-11;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/h5-7,12,14H,8-11,13H2,1-4H3;6-9H,4-5,10-12H2,1-3H3;4-7H,8-11H2,1-3H3;6-9,15H,10H2,1-5H3;4-5,8,11H,6-7,9H2,1-3H3;7-9,11H,4-6H2,1-3H3;5-8H,9-10H2,1-4H3;5-7H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 1846.09 g/mol, XLogP of 24.56, 20 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160585448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).