5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;pentakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;1-(4-tert-butylphenyl)ethanone;N-(4-tert-butylphenyl)methanesulfonamide;1-(4-tert-butylphenyl)piperidine;1-tert-butyl-4-(trifluoromethoxy)benzene;methane

C231H354F3N9O17S2 — CID 163931371

IUPAC5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;pentakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;1-(4-tert-butylphenyl)ethanone;N-(4-tert-butylphenyl)methanesulfonamide;1-(4-tert-butylphenyl)piperidine;1-tert-butyl-4-(trifluoromethoxy)benzene;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.CC(=O)Nc1ccc(C(C)(C)C)cc1.CC(=O)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(N2CCCCC2)cc1.CC(C)(C)c1ccc(NS(C)(=O)=O)cc1.CC(C)(C)c1ccc(OC(F)(F)F)cc1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccno1.CC(C)(C)c1ccon1.CC(C)(C)c1cnco1.CC(C)(C)c1cnoc1.CC(C)(C)c1cocn1.CC(C)(C)c1ncco1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H23N.2C14H16.C12H17NO.C12H16O2.C12H16O.C11H13F3O.C11H17NO2S.C11H16O2S.C11H14O2.5C11H16.6C7H11NO.11CH4/c1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-9(14)13-11-7-5-10(6-8-11)12(2,3)4;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-9(13)10-5-7-11(8-6-10)12(2,3)4;1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14;1-11(2,3)9-5-7-10(8-6-9)12-15(4,13)14;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;5*1-9-5-7-10(8-6-9)11(2,3)4;1-7(2,3)6-4-9-5-8-6;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-8-4-5-9-6;1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-4-5-8-9-6;;;;;;;;;;;/h7-10H,4-6,11-12H2,1-3H3;2*4-10H,1-3H3;5-8H,1-4H3,(H,13,14);4-5,8H,6-7H2,1-3H3;5-8H,1-4H3;4-7H,1-3H3;5-8,12H,1-4H3;5-8H,1-4H3;4-6H,7H2,1-3H3;5*5-8H,1-4H3;6*4-5H,1-3H3;11*1H4
InChIKeyRIXZGQCSKRVJLH-UHFFFAOYSA-N
MW3650.55 g/mol
LogP67.76
Rot. Bonds7

About 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;pentakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;1-(4-tert-butylphenyl)ethanone;N-(4-tert-butylphenyl)methanesulfonamide;1-(4-tert-butylphenyl)piperidine;1-tert-butyl-4-(trifluoromethoxy)benzene;methane

5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;pentakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;1-(4-tert-butylphenyl)ethanone;N-(4-tert-butylphenyl)methanesulfonamide;1-(4-tert-butylphenyl)piperidine;1-tert-butyl-4-(trifluoromethoxy)benzene;methane (PubChem CID 163931371) has the molecular formula C231H354F3N9O17S2 and a molecular weight of 3650.55 g/mol. Its IUPAC name is 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;pentakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;1-(4-tert-butylphenyl)ethanone;N-(4-tert-butylphenyl)methanesulfonamide;1-(4-tert-butylphenyl)piperidine;1-tert-butyl-4-(trifluoromethoxy)benzene;methane.

Molecular Properties

Compound Name5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;pentakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;1-(4-tert-butylphenyl)ethanone;N-(4-tert-butylphenyl)methanesulfonamide;1-(4-tert-butylphenyl)piperidine;1-tert-butyl-4-(trifluoromethoxy)benzene;methane
PubChem CID163931371
Molecular FormulaC231H354F3N9O17S2
Molecular Weight3650.55 g/mol
Exact Mass3647.65
IUPAC Name5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;pentakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;1-(4-tert-butylphenyl)ethanone;N-(4-tert-butylphenyl)methanesulfonamide;1-(4-tert-butylphenyl)piperidine;1-tert-butyl-4-(trifluoromethoxy)benzene;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.CC(=O)Nc1ccc(C(C)(C)C)cc1.CC(=O)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(N2CCCCC2)cc1.CC(C)(C)c1ccc(NS(C)(=O)=O)cc1.CC(C)(C)c1ccc(OC(F)(F)F)cc1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccno1.CC(C)(C)c1ccon1.CC(C)(C)c1cnco1.CC(C)(C)c1cnoc1.CC(C)(C)c1cocn1.CC(C)(C)c1ncco1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H23N.2C14H16.C12H17NO.C12H16O2.C12H16O.C11H13F3O.C11H17NO2S.C11H16O2S.C11H14O2.5C11H16.6C7H11NO.11CH4/c1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-9(14)13-11-7-5-10(6-8-11)12(2,3)4;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-9(13)10-5-7-11(8-6-10)12(2,3)4;1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14;1-11(2,3)9-5-7-10(8-6-9)12-15(4,13)14;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;5*1-9-5-7-10(8-6-9)11(2,3)4;1-7(2,3)6-4-9-5-8-6;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-8-4-5-9-6;1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-4-5-8-9-6;;;;;;;;;;;/h7-10H,4-6,11-12H2,1-3H3;2*4-10H,1-3H3;5-8H,1-4H3,(H,13,14);4-5,8H,6-7H2,1-3H3;5-8H,1-4H3;4-7H,1-3H3;5-8,12H,1-4H3;5-8H,1-4H3;4-6H,7H2,1-3H3;5*5-8H,1-4H3;6*4-5H,1-3H3;11*1H4
InChIKeyRIXZGQCSKRVJLH-UHFFFAOYSA-N
XLogP67.76
TPSA332.05 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds7
Heavy Atoms262
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003650.55
LogP ≤ 567.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Analyze 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;pentakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;1-(4-tert-butylphenyl)ethanone;N-(4-tert-butylphenyl)methanesulfonamide;1-(4-tert-butylphenyl)piperidine;1-tert-butyl-4-(trifluoromethoxy)benzene;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;pentakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;1-(4-tert-butylphenyl)ethanone;N-(4-tert-butylphenyl)methanesulfonamide;1-(4-tert-butylphenyl)piperidine;1-tert-butyl-4-(trifluoromethoxy)benzene;methane?
The IUPAC name of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;pentakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;1-(4-tert-butylphenyl)ethanone;N-(4-tert-butylphenyl)methanesulfonamide;1-(4-tert-butylphenyl)piperidine;1-tert-butyl-4-(trifluoromethoxy)benzene;methane (CID 163931371) is 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;pentakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;1-(4-tert-butylphenyl)ethanone;N-(4-tert-butylphenyl)methanesulfonamide;1-(4-tert-butylphenyl)piperidine;1-tert-butyl-4-(trifluoromethoxy)benzene;methane.
What is the SMILES notation for 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;pentakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;1-(4-tert-butylphenyl)ethanone;N-(4-tert-butylphenyl)methanesulfonamide;1-(4-tert-butylphenyl)piperidine;1-tert-butyl-4-(trifluoromethoxy)benzene;methane?
The canonical SMILES for 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;pentakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;1-(4-tert-butylphenyl)ethanone;N-(4-tert-butylphenyl)methanesulfonamide;1-(4-tert-butylphenyl)piperidine;1-tert-butyl-4-(trifluoromethoxy)benzene;methane is C.C.C.C.C.C.C.C.C.C.C.CC(=O)Nc1ccc(C(C)(C)C)cc1.CC(=O)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(N2CCCCC2)cc1.CC(C)(C)c1ccc(NS(C)(=O)=O)cc1.CC(C)(C)c1ccc(OC(F)(F)F)cc1.CC(C)(C)c1ccc(S(C)(=O)=O)cc1.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2ccccc2c1.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccno1.CC(C)(C)c1ccon1.CC(C)(C)c1cnco1.CC(C)(C)c1cnoc1.CC(C)(C)c1cocn1.CC(C)(C)c1ncco1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;pentakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;1-(4-tert-butylphenyl)ethanone;N-(4-tert-butylphenyl)methanesulfonamide;1-(4-tert-butylphenyl)piperidine;1-tert-butyl-4-(trifluoromethoxy)benzene;methane?
The InChIKey is RIXZGQCSKRVJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N.2C14H16.C12H17NO.C12H16O2.C12H16O.C11H13F3O.C11H17NO2S.C11H16O2S.C11H14O2.5C11H16.6C7H11NO.11CH4/c1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-14(2,3)13-9-8-11-6-4-5-7-12(11)10-13;1-9(14)13-11-7-5-10(6-8-11)12(2,3)4;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-9(13)10-5-7-11(8-6-10)12(2,3)4;1-10(2,3)8-4-6-9(7-5-8)15-11(12,13)14;1-11(2,3)9-5-7-10(8-6-9)12-15(4,13)14;1-11(2,3)9-5-7-10(8-6-9)14(4,12)13;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;5*1-9-5-7-10(8-6-9)11(2,3)4;1-7(2,3)6-4-9-5-8-6;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-8-4-5-9-6;1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-4-5-8-9-6;;;;;;;;;;;/h7-10H,4-6,11-12H2,1-3H3;2*4-10H,1-3H3;5-8H,1-4H3,(H,13,14);4-5,8H,6-7H2,1-3H3;5-8H,1-4H3;4-7H,1-3H3;5-8,12H,1-4H3;5-8H,1-4H3;4-6H,7H2,1-3H3;5*5-8H,1-4H3;6*4-5H,1-3H3;11*1H4.
What are the key properties of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;pentakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;1-(4-tert-butylphenyl)ethanone;N-(4-tert-butylphenyl)methanesulfonamide;1-(4-tert-butylphenyl)piperidine;1-tert-butyl-4-(trifluoromethoxy)benzene;methane?
5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;pentakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;1-(4-tert-butylphenyl)ethanone;N-(4-tert-butylphenyl)methanesulfonamide;1-(4-tert-butylphenyl)piperidine;1-tert-butyl-4-(trifluoromethoxy)benzene;methane has a molecular weight of 3650.55 g/mol, XLogP of 67.76, 7 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;pentakis(1-tert-butyl-4-methylbenzene);1-tert-butyl-4-methylsulfonylbenzene;1-tert-butylnaphthalene;2-tert-butylnaphthalene;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;N-(4-tert-butylphenyl)acetamide;1-(4-tert-butylphenyl)ethanone;N-(4-tert-butylphenyl)methanesulfonamide;1-(4-tert-butylphenyl)piperidine;1-tert-butyl-4-(trifluoromethoxy)benzene;methane is sourced from PubChem (CID 163931371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).