2-butan-2-yloxy-5-tert-butylbenzonitrile;4-tert-butyl-2-methoxy-1-(1-methoxypropan-2-yloxy)benzene;4-tert-butyl-2-methoxy-1-(2-methoxypropoxy)benzene;3-(4-tert-butyl-2-methoxyphenoxy)oxolane;2-tert-butyl-5-methylbenzonitrile;1-tert-butylsulfonyl-2-methoxy-4-methylbenzene;N,N-dimethyl-2-[4-methyl-2-(trifluoromethyl)phenoxy]ethanamine;1-(2-ethoxyethoxy)-2-methoxy-4-methylbenzene;3-methoxy-3-(2-methoxy-4-methylphenyl)oxetane;2-methoxy-1-(3-methoxypropoxy)-4-methylbenzene;2-(2-methoxy-4-methylphenoxy)-2-methylpropanenitrile;2-(3-methoxy-4-methylphenoxy)-2-methylpropanenitrile

C156H222F3N5O27S — CID 159785034

IUPAC2-butan-2-yloxy-5-tert-butylbenzonitrile;4-tert-butyl-2-methoxy-1-(1-methoxypropan-2-yloxy)benzene;4-tert-butyl-2-methoxy-1-(2-methoxypropoxy)benzene;3-(4-tert-butyl-2-methoxyphenoxy)oxolane;2-tert-butyl-5-methylbenzonitrile;1-tert-butylsulfonyl-2-methoxy-4-methylbenzene;N,N-dimethyl-2-[4-methyl-2-(trifluoromethyl)phenoxy]ethanamine;1-(2-ethoxyethoxy)-2-methoxy-4-methylbenzene;3-methoxy-3-(2-methoxy-4-methylphenyl)oxetane;2-methoxy-1-(3-methoxypropoxy)-4-methylbenzene;2-(2-methoxy-4-methylphenoxy)-2-methylpropanenitrile;2-(3-methoxy-4-methylphenoxy)-2-methylpropanenitrile
SMILESCCC(C)Oc1ccc(C(C)(C)C)cc1C#N.CCOCCOc1ccc(C)cc1OC.COCC(C)Oc1ccc(C(C)(C)C)cc1OC.COCCCOc1ccc(C)cc1OC.COc1cc(C(C)(C)C)ccc1OC1CCOC1.COc1cc(C(C)(C)C)ccc1OCC(C)OC.COc1cc(C)ccc1C1(OC)COC1.COc1cc(C)ccc1OC(C)(C)C#N.COc1cc(C)ccc1S(=O)(=O)C(C)(C)C.COc1cc(OC(C)(C)C#N)ccc1C.Cc1ccc(C(C)(C)C)c(C#N)c1.Cc1ccc(OCCN(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C15H21NO.C15H22O3.2C15H24O3.C12H16F3NO.2C12H15NO2.C12H15N.C12H18O3S.C12H16O3.2C12H18O3/c1-6-11(2)17-14-8-7-13(15(3,4)5)9-12(14)10-16;1-15(2,3)11-5-6-13(14(9-11)16-4)18-12-7-8-17-10-12;1-11(16-5)10-18-13-8-7-12(15(2,3)4)9-14(13)17-6;1-11(10-16-5)18-13-8-7-12(15(2,3)4)9-14(13)17-6;1-9-4-5-11(17-7-6-16(2)3)10(8-9)12(13,14)15;1-9-5-6-10(7-11(9)14-4)15-12(2,3)8-13;1-9-5-6-10(11(7-9)14-4)15-12(2,3)8-13;1-9-5-6-11(12(2,3)4)10(7-9)8-13;1-9-6-7-11(10(8-9)15-5)16(13,14)12(2,3)4;1-9-4-5-10(11(6-9)13-2)12(14-3)7-15-8-12;1-10-5-6-11(12(9-10)14-3)15-8-4-7-13-2;1-4-14-7-8-15-11-6-5-10(2)9-12(11)13-3/h7-9,11H,6H2,1-5H3;5-6,9,12H,7-8,10H2,1-4H3;2*7-9,11H,10H2,1-6H3;4-5,8H,6-7H2,1-3H3;2*5-7H,1-4H3;5-7H,1-4H3;6-8H,1-5H3;4-6H,7-8H2,1-3H3;2*5-6,9H,4,7-8H2,1-3H3
InChIKeyNHVNRFFZXOTPCR-UHFFFAOYSA-N
MW2688.56 g/mol
LogP34.78
Rot. Bonds43

About 2-butan-2-yloxy-5-tert-butylbenzonitrile;4-tert-butyl-2-methoxy-1-(1-methoxypropan-2-yloxy)benzene;4-tert-butyl-2-methoxy-1-(2-methoxypropoxy)benzene;3-(4-tert-butyl-2-methoxyphenoxy)oxolane;2-tert-butyl-5-methylbenzonitrile;1-tert-butylsulfonyl-2-methoxy-4-methylbenzene;N,N-dimethyl-2-[4-methyl-2-(trifluoromethyl)phenoxy]ethanamine;1-(2-ethoxyethoxy)-2-methoxy-4-methylbenzene;3-methoxy-3-(2-methoxy-4-methylphenyl)oxetane;2-methoxy-1-(3-methoxypropoxy)-4-methylbenzene;2-(2-methoxy-4-methylphenoxy)-2-methylpropanenitrile;2-(3-methoxy-4-methylphenoxy)-2-methylpropanenitrile

2-butan-2-yloxy-5-tert-butylbenzonitrile;4-tert-butyl-2-methoxy-1-(1-methoxypropan-2-yloxy)benzene;4-tert-butyl-2-methoxy-1-(2-methoxypropoxy)benzene;3-(4-tert-butyl-2-methoxyphenoxy)oxolane;2-tert-butyl-5-methylbenzonitrile;1-tert-butylsulfonyl-2-methoxy-4-methylbenzene;N,N-dimethyl-2-[4-methyl-2-(trifluoromethyl)phenoxy]ethanamine;1-(2-ethoxyethoxy)-2-methoxy-4-methylbenzene;3-methoxy-3-(2-methoxy-4-methylphenyl)oxetane;2-methoxy-1-(3-methoxypropoxy)-4-methylbenzene;2-(2-methoxy-4-methylphenoxy)-2-methylpropanenitrile;2-(3-methoxy-4-methylphenoxy)-2-methylpropanenitrile (PubChem CID 159785034) has the molecular formula C156H222F3N5O27S and a molecular weight of 2688.56 g/mol. Its IUPAC name is 2-butan-2-yloxy-5-tert-butylbenzonitrile;4-tert-butyl-2-methoxy-1-(1-methoxypropan-2-yloxy)benzene;4-tert-butyl-2-methoxy-1-(2-methoxypropoxy)benzene;3-(4-tert-butyl-2-methoxyphenoxy)oxolane;2-tert-butyl-5-methylbenzonitrile;1-tert-butylsulfonyl-2-methoxy-4-methylbenzene;N,N-dimethyl-2-[4-methyl-2-(trifluoromethyl)phenoxy]ethanamine;1-(2-ethoxyethoxy)-2-methoxy-4-methylbenzene;3-methoxy-3-(2-methoxy-4-methylphenyl)oxetane;2-methoxy-1-(3-methoxypropoxy)-4-methylbenzene;2-(2-methoxy-4-methylphenoxy)-2-methylpropanenitrile;2-(3-methoxy-4-methylphenoxy)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-butan-2-yloxy-5-tert-butylbenzonitrile;4-tert-butyl-2-methoxy-1-(1-methoxypropan-2-yloxy)benzene;4-tert-butyl-2-methoxy-1-(2-methoxypropoxy)benzene;3-(4-tert-butyl-2-methoxyphenoxy)oxolane;2-tert-butyl-5-methylbenzonitrile;1-tert-butylsulfonyl-2-methoxy-4-methylbenzene;N,N-dimethyl-2-[4-methyl-2-(trifluoromethyl)phenoxy]ethanamine;1-(2-ethoxyethoxy)-2-methoxy-4-methylbenzene;3-methoxy-3-(2-methoxy-4-methylphenyl)oxetane;2-methoxy-1-(3-methoxypropoxy)-4-methylbenzene;2-(2-methoxy-4-methylphenoxy)-2-methylpropanenitrile;2-(3-methoxy-4-methylphenoxy)-2-methylpropanenitrile
PubChem CID159785034
Molecular FormulaC156H222F3N5O27S
Molecular Weight2688.56 g/mol
Exact Mass2686.58
IUPAC Name2-butan-2-yloxy-5-tert-butylbenzonitrile;4-tert-butyl-2-methoxy-1-(1-methoxypropan-2-yloxy)benzene;4-tert-butyl-2-methoxy-1-(2-methoxypropoxy)benzene;3-(4-tert-butyl-2-methoxyphenoxy)oxolane;2-tert-butyl-5-methylbenzonitrile;1-tert-butylsulfonyl-2-methoxy-4-methylbenzene;N,N-dimethyl-2-[4-methyl-2-(trifluoromethyl)phenoxy]ethanamine;1-(2-ethoxyethoxy)-2-methoxy-4-methylbenzene;3-methoxy-3-(2-methoxy-4-methylphenyl)oxetane;2-methoxy-1-(3-methoxypropoxy)-4-methylbenzene;2-(2-methoxy-4-methylphenoxy)-2-methylpropanenitrile;2-(3-methoxy-4-methylphenoxy)-2-methylpropanenitrile
SMILESCCC(C)Oc1ccc(C(C)(C)C)cc1C#N.CCOCCOc1ccc(C)cc1OC.COCC(C)Oc1ccc(C(C)(C)C)cc1OC.COCCCOc1ccc(C)cc1OC.COc1cc(C(C)(C)C)ccc1OC1CCOC1.COc1cc(C(C)(C)C)ccc1OCC(C)OC.COc1cc(C)ccc1C1(OC)COC1.COc1cc(C)ccc1OC(C)(C)C#N.COc1cc(C)ccc1S(=O)(=O)C(C)(C)C.COc1cc(OC(C)(C)C#N)ccc1C.Cc1ccc(C(C)(C)C)c(C#N)c1.Cc1ccc(OCCN(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C15H21NO.C15H22O3.2C15H24O3.C12H16F3NO.2C12H15NO2.C12H15N.C12H18O3S.C12H16O3.2C12H18O3/c1-6-11(2)17-14-8-7-13(15(3,4)5)9-12(14)10-16;1-15(2,3)11-5-6-13(14(9-11)16-4)18-12-7-8-17-10-12;1-11(16-5)10-18-13-8-7-12(15(2,3)4)9-14(13)17-6;1-11(10-16-5)18-13-8-7-12(15(2,3)4)9-14(13)17-6;1-9-4-5-11(17-7-6-16(2)3)10(8-9)12(13,14)15;1-9-5-6-10(7-11(9)14-4)15-12(2,3)8-13;1-9-5-6-10(11(7-9)14-4)15-12(2,3)8-13;1-9-5-6-11(12(2,3)4)10(7-9)8-13;1-9-6-7-11(10(8-9)15-5)16(13,14)12(2,3)4;1-9-4-5-10(11(6-9)13-2)12(14-3)7-15-8-12;1-10-5-6-11(12(9-10)14-3)15-8-4-7-13-2;1-4-14-7-8-15-11-6-5-10(2)9-12(11)13-3/h7-9,11H,6H2,1-5H3;5-6,9,12H,7-8,10H2,1-4H3;2*7-9,11H,10H2,1-6H3;4-5,8H,6-7H2,1-3H3;2*5-7H,1-4H3;5-7H,1-4H3;6-8H,1-5H3;4-6H,7-8H2,1-3H3;2*5-6,9H,4,7-8H2,1-3H3
InChIKeyNHVNRFFZXOTPCR-UHFFFAOYSA-N
XLogP34.78
TPSA363.29 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds43
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002688.56
LogP ≤ 534.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 2-butan-2-yloxy-5-tert-butylbenzonitrile;4-tert-butyl-2-methoxy-1-(1-methoxypropan-2-yloxy)benzene;4-tert-butyl-2-methoxy-1-(2-methoxypropoxy)benzene;3-(4-tert-butyl-2-methoxyphenoxy)oxolane;2-tert-butyl-5-methylbenzonitrile;1-tert-butylsulfonyl-2-methoxy-4-methylbenzene;N,N-dimethyl-2-[4-methyl-2-(trifluoromethyl)phenoxy]ethanamine;1-(2-ethoxyethoxy)-2-methoxy-4-methylbenzene;3-methoxy-3-(2-methoxy-4-methylphenyl)oxetane;2-methoxy-1-(3-methoxypropoxy)-4-methylbenzene;2-(2-methoxy-4-methylphenoxy)-2-methylpropanenitrile;2-(3-methoxy-4-methylphenoxy)-2-methylpropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxy-5-tert-butylbenzonitrile;4-tert-butyl-2-methoxy-1-(1-methoxypropan-2-yloxy)benzene;4-tert-butyl-2-methoxy-1-(2-methoxypropoxy)benzene;3-(4-tert-butyl-2-methoxyphenoxy)oxolane;2-tert-butyl-5-methylbenzonitrile;1-tert-butylsulfonyl-2-methoxy-4-methylbenzene;N,N-dimethyl-2-[4-methyl-2-(trifluoromethyl)phenoxy]ethanamine;1-(2-ethoxyethoxy)-2-methoxy-4-methylbenzene;3-methoxy-3-(2-methoxy-4-methylphenyl)oxetane;2-methoxy-1-(3-methoxypropoxy)-4-methylbenzene;2-(2-methoxy-4-methylphenoxy)-2-methylpropanenitrile;2-(3-methoxy-4-methylphenoxy)-2-methylpropanenitrile?
The IUPAC name of 2-butan-2-yloxy-5-tert-butylbenzonitrile;4-tert-butyl-2-methoxy-1-(1-methoxypropan-2-yloxy)benzene;4-tert-butyl-2-methoxy-1-(2-methoxypropoxy)benzene;3-(4-tert-butyl-2-methoxyphenoxy)oxolane;2-tert-butyl-5-methylbenzonitrile;1-tert-butylsulfonyl-2-methoxy-4-methylbenzene;N,N-dimethyl-2-[4-methyl-2-(trifluoromethyl)phenoxy]ethanamine;1-(2-ethoxyethoxy)-2-methoxy-4-methylbenzene;3-methoxy-3-(2-methoxy-4-methylphenyl)oxetane;2-methoxy-1-(3-methoxypropoxy)-4-methylbenzene;2-(2-methoxy-4-methylphenoxy)-2-methylpropanenitrile;2-(3-methoxy-4-methylphenoxy)-2-methylpropanenitrile (CID 159785034) is 2-butan-2-yloxy-5-tert-butylbenzonitrile;4-tert-butyl-2-methoxy-1-(1-methoxypropan-2-yloxy)benzene;4-tert-butyl-2-methoxy-1-(2-methoxypropoxy)benzene;3-(4-tert-butyl-2-methoxyphenoxy)oxolane;2-tert-butyl-5-methylbenzonitrile;1-tert-butylsulfonyl-2-methoxy-4-methylbenzene;N,N-dimethyl-2-[4-methyl-2-(trifluoromethyl)phenoxy]ethanamine;1-(2-ethoxyethoxy)-2-methoxy-4-methylbenzene;3-methoxy-3-(2-methoxy-4-methylphenyl)oxetane;2-methoxy-1-(3-methoxypropoxy)-4-methylbenzene;2-(2-methoxy-4-methylphenoxy)-2-methylpropanenitrile;2-(3-methoxy-4-methylphenoxy)-2-methylpropanenitrile.
What is the SMILES notation for 2-butan-2-yloxy-5-tert-butylbenzonitrile;4-tert-butyl-2-methoxy-1-(1-methoxypropan-2-yloxy)benzene;4-tert-butyl-2-methoxy-1-(2-methoxypropoxy)benzene;3-(4-tert-butyl-2-methoxyphenoxy)oxolane;2-tert-butyl-5-methylbenzonitrile;1-tert-butylsulfonyl-2-methoxy-4-methylbenzene;N,N-dimethyl-2-[4-methyl-2-(trifluoromethyl)phenoxy]ethanamine;1-(2-ethoxyethoxy)-2-methoxy-4-methylbenzene;3-methoxy-3-(2-methoxy-4-methylphenyl)oxetane;2-methoxy-1-(3-methoxypropoxy)-4-methylbenzene;2-(2-methoxy-4-methylphenoxy)-2-methylpropanenitrile;2-(3-methoxy-4-methylphenoxy)-2-methylpropanenitrile?
The canonical SMILES for 2-butan-2-yloxy-5-tert-butylbenzonitrile;4-tert-butyl-2-methoxy-1-(1-methoxypropan-2-yloxy)benzene;4-tert-butyl-2-methoxy-1-(2-methoxypropoxy)benzene;3-(4-tert-butyl-2-methoxyphenoxy)oxolane;2-tert-butyl-5-methylbenzonitrile;1-tert-butylsulfonyl-2-methoxy-4-methylbenzene;N,N-dimethyl-2-[4-methyl-2-(trifluoromethyl)phenoxy]ethanamine;1-(2-ethoxyethoxy)-2-methoxy-4-methylbenzene;3-methoxy-3-(2-methoxy-4-methylphenyl)oxetane;2-methoxy-1-(3-methoxypropoxy)-4-methylbenzene;2-(2-methoxy-4-methylphenoxy)-2-methylpropanenitrile;2-(3-methoxy-4-methylphenoxy)-2-methylpropanenitrile is CCC(C)Oc1ccc(C(C)(C)C)cc1C#N.CCOCCOc1ccc(C)cc1OC.COCC(C)Oc1ccc(C(C)(C)C)cc1OC.COCCCOc1ccc(C)cc1OC.COc1cc(C(C)(C)C)ccc1OC1CCOC1.COc1cc(C(C)(C)C)ccc1OCC(C)OC.COc1cc(C)ccc1C1(OC)COC1.COc1cc(C)ccc1OC(C)(C)C#N.COc1cc(C)ccc1S(=O)(=O)C(C)(C)C.COc1cc(OC(C)(C)C#N)ccc1C.Cc1ccc(C(C)(C)C)c(C#N)c1.Cc1ccc(OCCN(C)C)c(C(F)(F)F)c1.
What is the InChIKey of 2-butan-2-yloxy-5-tert-butylbenzonitrile;4-tert-butyl-2-methoxy-1-(1-methoxypropan-2-yloxy)benzene;4-tert-butyl-2-methoxy-1-(2-methoxypropoxy)benzene;3-(4-tert-butyl-2-methoxyphenoxy)oxolane;2-tert-butyl-5-methylbenzonitrile;1-tert-butylsulfonyl-2-methoxy-4-methylbenzene;N,N-dimethyl-2-[4-methyl-2-(trifluoromethyl)phenoxy]ethanamine;1-(2-ethoxyethoxy)-2-methoxy-4-methylbenzene;3-methoxy-3-(2-methoxy-4-methylphenyl)oxetane;2-methoxy-1-(3-methoxypropoxy)-4-methylbenzene;2-(2-methoxy-4-methylphenoxy)-2-methylpropanenitrile;2-(3-methoxy-4-methylphenoxy)-2-methylpropanenitrile?
The InChIKey is NHVNRFFZXOTPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO.C15H22O3.2C15H24O3.C12H16F3NO.2C12H15NO2.C12H15N.C12H18O3S.C12H16O3.2C12H18O3/c1-6-11(2)17-14-8-7-13(15(3,4)5)9-12(14)10-16;1-15(2,3)11-5-6-13(14(9-11)16-4)18-12-7-8-17-10-12;1-11(16-5)10-18-13-8-7-12(15(2,3)4)9-14(13)17-6;1-11(10-16-5)18-13-8-7-12(15(2,3)4)9-14(13)17-6;1-9-4-5-11(17-7-6-16(2)3)10(8-9)12(13,14)15;1-9-5-6-10(7-11(9)14-4)15-12(2,3)8-13;1-9-5-6-10(11(7-9)14-4)15-12(2,3)8-13;1-9-5-6-11(12(2,3)4)10(7-9)8-13;1-9-6-7-11(10(8-9)15-5)16(13,14)12(2,3)4;1-9-4-5-10(11(6-9)13-2)12(14-3)7-15-8-12;1-10-5-6-11(12(9-10)14-3)15-8-4-7-13-2;1-4-14-7-8-15-11-6-5-10(2)9-12(11)13-3/h7-9,11H,6H2,1-5H3;5-6,9,12H,7-8,10H2,1-4H3;2*7-9,11H,10H2,1-6H3;4-5,8H,6-7H2,1-3H3;2*5-7H,1-4H3;5-7H,1-4H3;6-8H,1-5H3;4-6H,7-8H2,1-3H3;2*5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 2-butan-2-yloxy-5-tert-butylbenzonitrile;4-tert-butyl-2-methoxy-1-(1-methoxypropan-2-yloxy)benzene;4-tert-butyl-2-methoxy-1-(2-methoxypropoxy)benzene;3-(4-tert-butyl-2-methoxyphenoxy)oxolane;2-tert-butyl-5-methylbenzonitrile;1-tert-butylsulfonyl-2-methoxy-4-methylbenzene;N,N-dimethyl-2-[4-methyl-2-(trifluoromethyl)phenoxy]ethanamine;1-(2-ethoxyethoxy)-2-methoxy-4-methylbenzene;3-methoxy-3-(2-methoxy-4-methylphenyl)oxetane;2-methoxy-1-(3-methoxypropoxy)-4-methylbenzene;2-(2-methoxy-4-methylphenoxy)-2-methylpropanenitrile;2-(3-methoxy-4-methylphenoxy)-2-methylpropanenitrile?
2-butan-2-yloxy-5-tert-butylbenzonitrile;4-tert-butyl-2-methoxy-1-(1-methoxypropan-2-yloxy)benzene;4-tert-butyl-2-methoxy-1-(2-methoxypropoxy)benzene;3-(4-tert-butyl-2-methoxyphenoxy)oxolane;2-tert-butyl-5-methylbenzonitrile;1-tert-butylsulfonyl-2-methoxy-4-methylbenzene;N,N-dimethyl-2-[4-methyl-2-(trifluoromethyl)phenoxy]ethanamine;1-(2-ethoxyethoxy)-2-methoxy-4-methylbenzene;3-methoxy-3-(2-methoxy-4-methylphenyl)oxetane;2-methoxy-1-(3-methoxypropoxy)-4-methylbenzene;2-(2-methoxy-4-methylphenoxy)-2-methylpropanenitrile;2-(3-methoxy-4-methylphenoxy)-2-methylpropanenitrile has a molecular weight of 2688.56 g/mol, XLogP of 34.78, 43 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxy-5-tert-butylbenzonitrile;4-tert-butyl-2-methoxy-1-(1-methoxypropan-2-yloxy)benzene;4-tert-butyl-2-methoxy-1-(2-methoxypropoxy)benzene;3-(4-tert-butyl-2-methoxyphenoxy)oxolane;2-tert-butyl-5-methylbenzonitrile;1-tert-butylsulfonyl-2-methoxy-4-methylbenzene;N,N-dimethyl-2-[4-methyl-2-(trifluoromethyl)phenoxy]ethanamine;1-(2-ethoxyethoxy)-2-methoxy-4-methylbenzene;3-methoxy-3-(2-methoxy-4-methylphenyl)oxetane;2-methoxy-1-(3-methoxypropoxy)-4-methylbenzene;2-(2-methoxy-4-methylphenoxy)-2-methylpropanenitrile;2-(3-methoxy-4-methylphenoxy)-2-methylpropanenitrile is sourced from PubChem (CID 159785034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).