4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzothiazole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-fluoro-1-isocyanobenzene;5-tert-butyl-3-methyl-1H-benzimidazol-2-one;5-tert-butyl-3-methyl-1,3-dihydroindol-2-one;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane
C174H253F3N18O10S — CID 158599907
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzothiazole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-fluoro-1-isocyanobenzene;5-tert-butyl-3-methyl-1H-benzimidazol-2-one;5-tert-butyl-3-methyl-1,3-dihydroindol-2-one;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1ccc2[nH]c(=O)[nH]c2c1.CC(C)(C)c1ccc2c(c1)CNC2=O.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2cn[nH]c(=O)c2c1.CC(C)(C)c1ccc2cncnc2c1.CC(C)(C)c1ccc2nnccc2c1.CC(C)(C)c1ccc2onc(N)c2c1.CC(C)(C)c1ccc2oncc2c1.CC(C)(C)c1ccc2sncc2c1.CC1C(=O)Nc2ccc(C(C)(C)C)cc21.Cn1c(=O)[nH]c2ccc(C(C)(C)C)cc21.[C-]#[N+]c1ccc(C(C)(C)C)cc1F
InChIInChI=1S/C13H17NO.C12H16N2O.C12H14N2O.2C12H14N2.C12H15NO.C11H12FN.2C11H14N2O.C11H13NO.C11H15NO.C11H13NS.C11H14O2.C10H12F2.14CH4/c1-8-10-7-9(13(2,3)4)5-6-11(10)14-12(8)15;1-12(2,3)8-5-6-9-10(7-8)14(4)11(15)13-9;1-12(2,3)9-5-4-8-7-13-14-11(15)10(8)6-9;1-12(2,3)10-5-4-9-7-13-8-14-11(9)6-10;1-12(2,3)10-4-5-11-9(8-10)6-7-13-14-11;1-12(2,3)9-4-5-10-8(6-9)7-13-11(10)14;1-11(2,3)8-5-6-10(13-4)9(12)7-8;1-11(2,3)7-4-5-9-8(6-7)10(12)13-14-9;1-11(2,3)7-4-5-8-9(6-7)13-10(14)12-8;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)7-4-5-8(11)9(12)6-7;;;;;;;;;;;;;;/h5-8H,1-4H3,(H,14,15);5-7H,1-4H3,(H,13,15);4-7H,1-3H3,(H,14,15);2*4-8H,1-3H3;4-6H,7H2,1-3H3,(H,13,14);5-7H,1-3H3;4-6H,1-3H3,(H2,12,13);4-6H,1-3H3,(H2,12,13,14);4-7H,1-3H3;4-7H,1-3H3,(H2,12,13);4-7H,1-3H3;4-6H,7H2,1-3H3;4-6H,1-3H3;14*1H4
InChIKeyHVMUYHCCLHHNQY-UHFFFAOYSA-N
MW2846.11 g/mol
LogP47.72
Rot. Bonds1
About 4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzothiazole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-fluoro-1-isocyanobenzene;5-tert-butyl-3-methyl-1H-benzimidazol-2-one;5-tert-butyl-3-methyl-1,3-dihydroindol-2-one;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane
4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzothiazole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-fluoro-1-isocyanobenzene;5-tert-butyl-3-methyl-1H-benzimidazol-2-one;5-tert-butyl-3-methyl-1,3-dihydroindol-2-one;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane (PubChem CID 158599907) has the molecular formula C174H253F3N18O10S and a molecular weight of 2846.11 g/mol. Its IUPAC name is 4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzothiazole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-fluoro-1-isocyanobenzene;5-tert-butyl-3-methyl-1H-benzimidazol-2-one;5-tert-butyl-3-methyl-1,3-dihydroindol-2-one;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane.
Molecular Properties
| Compound Name | 4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzothiazole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-fluoro-1-isocyanobenzene;5-tert-butyl-3-methyl-1H-benzimidazol-2-one;5-tert-butyl-3-methyl-1,3-dihydroindol-2-one;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane |
|---|---|
| PubChem CID | 158599907 |
| Molecular Formula | C174H253F3N18O10S |
| Molecular Weight | 2846.11 g/mol |
| Exact Mass | 2843.95 |
| IUPAC Name | 4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzothiazole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-fluoro-1-isocyanobenzene;5-tert-butyl-3-methyl-1H-benzimidazol-2-one;5-tert-butyl-3-methyl-1,3-dihydroindol-2-one;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane |
| SMILES | C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1ccc2[nH]c(=O)[nH]c2c1.CC(C)(C)c1ccc2c(c1)CNC2=O.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2cn[nH]c(=O)c2c1.CC(C)(C)c1ccc2cncnc2c1.CC(C)(C)c1ccc2nnccc2c1.CC(C)(C)c1ccc2onc(N)c2c1.CC(C)(C)c1ccc2oncc2c1.CC(C)(C)c1ccc2sncc2c1.CC1C(=O)Nc2ccc(C(C)(C)C)cc21.Cn1c(=O)[nH]c2ccc(C(C)(C)C)cc21.[C-]#[N+]c1ccc(C(C)(C)C)cc1F |
| InChI | InChI=1S/C13H17NO.C12H16N2O.C12H14N2O.2C12H14N2.C12H15NO.C11H12FN.2C11H14N2O.C11H13NO.C11H15NO.C11H13NS.C11H14O2.C10H12F2.14CH4/c1-8-10-7-9(13(2,3)4)5-6-11(10)14-12(8)15;1-12(2,3)8-5-6-9-10(7-8)14(4)11(15)13-9;1-12(2,3)9-5-4-8-7-13-14-11(15)10(8)6-9;1-12(2,3)10-5-4-9-7-13-8-14-11(9)6-10;1-12(2,3)10-4-5-11-9(8-10)6-7-13-14-11;1-12(2,3)9-4-5-10-8(6-9)7-13-11(10)14;1-11(2,3)8-5-6-10(13-4)9(12)7-8;1-11(2,3)7-4-5-9-8(6-7)10(12)13-14-9;1-11(2,3)7-4-5-8-9(6-7)13-10(14)12-8;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)7-4-5-8(11)9(12)6-7;;;;;;;;;;;;;;/h5-8H,1-4H3,(H,14,15);5-7H,1-4H3,(H,13,15);4-7H,1-3H3,(H,14,15);2*4-8H,1-3H3;4-6H,7H2,1-3H3,(H,13,14);5-7H,1-3H3;4-6H,1-3H3,(H2,12,13);4-6H,1-3H3,(H2,12,13,14);4-7H,1-3H3;4-7H,1-3H3,(H2,12,13);4-7H,1-3H3;4-6H,7H2,1-3H3;4-6H,1-3H3;14*1H4 |
| InChIKey | HVMUYHCCLHHNQY-UHFFFAOYSA-N |
| XLogP | 47.72 |
| TPSA | 398.83 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 206 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2846.11 |
| LogP ≤ 5 | 47.72 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzothiazole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-fluoro-1-isocyanobenzene;5-tert-butyl-3-methyl-1H-benzimidazol-2-one;5-tert-butyl-3-methyl-1,3-dihydroindol-2-one;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane?
The IUPAC name of 4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzothiazole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-fluoro-1-isocyanobenzene;5-tert-butyl-3-methyl-1H-benzimidazol-2-one;5-tert-butyl-3-methyl-1,3-dihydroindol-2-one;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane (CID 158599907) is 4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzothiazole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-fluoro-1-isocyanobenzene;5-tert-butyl-3-methyl-1H-benzimidazol-2-one;5-tert-butyl-3-methyl-1,3-dihydroindol-2-one;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane.
What is the SMILES notation for 4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzothiazole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-fluoro-1-isocyanobenzene;5-tert-butyl-3-methyl-1H-benzimidazol-2-one;5-tert-butyl-3-methyl-1,3-dihydroindol-2-one;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane?
The canonical SMILES for 4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzothiazole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-fluoro-1-isocyanobenzene;5-tert-butyl-3-methyl-1H-benzimidazol-2-one;5-tert-butyl-3-methyl-1,3-dihydroindol-2-one;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)(C)c1ccc(C(N)=O)cc1.CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1ccc2[nH]c(=O)[nH]c2c1.CC(C)(C)c1ccc2c(c1)CNC2=O.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2cn[nH]c(=O)c2c1.CC(C)(C)c1ccc2cncnc2c1.CC(C)(C)c1ccc2nnccc2c1.CC(C)(C)c1ccc2onc(N)c2c1.CC(C)(C)c1ccc2oncc2c1.CC(C)(C)c1ccc2sncc2c1.CC1C(=O)Nc2ccc(C(C)(C)C)cc21.Cn1c(=O)[nH]c2ccc(C(C)(C)C)cc21.[C-]#[N+]c1ccc(C(C)(C)C)cc1F.
What is the InChIKey of 4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzothiazole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-fluoro-1-isocyanobenzene;5-tert-butyl-3-methyl-1H-benzimidazol-2-one;5-tert-butyl-3-methyl-1,3-dihydroindol-2-one;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane?
The InChIKey is HVMUYHCCLHHNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO.C12H16N2O.C12H14N2O.2C12H14N2.C12H15NO.C11H12FN.2C11H14N2O.C11H13NO.C11H15NO.C11H13NS.C11H14O2.C10H12F2.14CH4/c1-8-10-7-9(13(2,3)4)5-6-11(10)14-12(8)15;1-12(2,3)8-5-6-9-10(7-8)14(4)11(15)13-9;1-12(2,3)9-5-4-8-7-13-14-11(15)10(8)6-9;1-12(2,3)10-5-4-9-7-13-8-14-11(9)6-10;1-12(2,3)10-4-5-11-9(8-10)6-7-13-14-11;1-12(2,3)9-4-5-10-8(6-9)7-13-11(10)14;1-11(2,3)8-5-6-10(13-4)9(12)7-8;1-11(2,3)7-4-5-9-8(6-7)10(12)13-14-9;1-11(2,3)7-4-5-8-9(6-7)13-10(14)12-8;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)7-4-5-8(11)9(12)6-7;;;;;;;;;;;;;;/h5-8H,1-4H3,(H,14,15);5-7H,1-4H3,(H,13,15);4-7H,1-3H3,(H,14,15);2*4-8H,1-3H3;4-6H,7H2,1-3H3,(H,13,14);5-7H,1-3H3;4-6H,1-3H3,(H2,12,13);4-6H,1-3H3,(H2,12,13,14);4-7H,1-3H3;4-7H,1-3H3,(H2,12,13);4-7H,1-3H3;4-6H,7H2,1-3H3;4-6H,1-3H3;14*1H4.
What are the key properties of 4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzothiazole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-fluoro-1-isocyanobenzene;5-tert-butyl-3-methyl-1H-benzimidazol-2-one;5-tert-butyl-3-methyl-1,3-dihydroindol-2-one;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane?
4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzothiazole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-fluoro-1-isocyanobenzene;5-tert-butyl-3-methyl-1H-benzimidazol-2-one;5-tert-butyl-3-methyl-1,3-dihydroindol-2-one;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane has a molecular weight of 2846.11 g/mol, XLogP of 47.72, 1 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylbenzamide;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,2-benzothiazole;5-tert-butyl-1,2-benzoxazol-3-amine;5-tert-butyl-1,2-benzoxazole;6-tert-butylcinnoline;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;5-tert-butyl-2,3-dihydroisoindol-1-one;4-tert-butyl-2-fluoro-1-isocyanobenzene;5-tert-butyl-3-methyl-1H-benzimidazol-2-one;5-tert-butyl-3-methyl-1,3-dihydroindol-2-one;7-tert-butyl-2H-phthalazin-1-one;7-tert-butylquinazoline;methane is sourced from PubChem (CID 158599907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158599907 — identifiers, structure, computed properties (public domain)
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