C170H242ClF5N10O13 — CID 157437517
tert-butyl 5-(4-tert-butylphenoxy)pentanoate;1-(5-tert-butyl-2-chlorophenoxy)-2-methylpropan-2-ol;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;1-tert-butyl-4-fluorobenzene;4-[(4-tert-butyl-2-fluorophenoxy)methyl]bicyclo[2.2.2]octan-1-amine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;1-tert-butyl-3-(trifluoromethoxy)benzene (PubChem CID 157437517) has the molecular formula C170H242ClF5N10O13 and a molecular weight of 2764.31 g/mol. Its IUPAC name is tert-butyl 5-(4-tert-butylphenoxy)pentanoate;1-(5-tert-butyl-2-chlorophenoxy)-2-methylpropan-2-ol;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;1-tert-butyl-4-fluorobenzene;4-[(4-tert-butyl-2-fluorophenoxy)methyl]bicyclo[2.2.2]octan-1-amine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;1-tert-butyl-3-(trifluoromethoxy)benzene.
| Compound Name | tert-butyl 5-(4-tert-butylphenoxy)pentanoate;1-(5-tert-butyl-2-chlorophenoxy)-2-methylpropan-2-ol;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;1-tert-butyl-4-fluorobenzene;4-[(4-tert-butyl-2-fluorophenoxy)methyl]bicyclo[2.2.2]octan-1-amine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;1-tert-butyl-3-(trifluoromethoxy)benzene |
|---|---|
| PubChem CID | 157437517 |
| Molecular Formula | C170H242ClF5N10O13 |
| Molecular Weight | 2764.31 g/mol |
| Exact Mass | 2761.82 |
| IUPAC Name | tert-butyl 5-(4-tert-butylphenoxy)pentanoate;1-(5-tert-butyl-2-chlorophenoxy)-2-methylpropan-2-ol;6-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;1-tert-butyl-4-fluorobenzene;4-[(4-tert-butyl-2-fluorophenoxy)methyl]bicyclo[2.2.2]octan-1-amine;5-tert-butyl-1H-isoindole;5-tert-butyl-1-methylindazole;1-[3-(3-tert-butylphenoxy)propyl]imidazole;4-[3-(3-tert-butylphenoxy)propyl]morpholine;4-(4-tert-butylphenyl)morpholine;1-(4-tert-butylphenyl)pyrrolidin-2-one;1-tert-butyl-3-(trifluoromethoxy)benzene |
| SMILES | CC(C)(C)OC(=O)CCCCOc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(N2CCCC2=O)cc1.CC(C)(C)c1ccc(N2CCOCC2)cc1.CC(C)(C)c1ccc(OCC23CCC(N)(CC2)CC3)c(F)c1.CC(C)(C)c1ccc2c(c1)C=NC2.CC(C)(C)c1ccc2c(c1)NCCO2.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)(C)c1cccc(OCCCN2CCOCC2)c1.CC(C)(C)c1cccc(OCCCn2ccnc2)c1.CC(C)(O)COc1cc(C(C)(C)C)ccc1Cl.Cn1ncc2cc(C(C)(C)C)ccc21 |
| InChI | InChI=1S/C19H28FNO.C19H30O3.C17H27NO2.C16H22N2O.C14H21ClO2.C14H21NO.C14H19NO.C12H16N2.C12H17NO.C12H15N.C11H13F3O.C10H13F/c1-17(2,3)14-4-5-16(15(20)12-14)22-13-18-6-9-19(21,10-7-18)11-8-18;1-18(2,3)15-10-12-16(13-11-15)21-14-8-7-9-17(20)22-19(4,5)6;1-17(2,3)15-6-4-7-16(14-15)20-11-5-8-18-9-12-19-13-10-18;1-16(2,3)14-6-4-7-15(12-14)19-11-5-9-18-10-8-17-13-18;1-13(2,3)10-6-7-11(15)12(8-10)17-9-14(4,5)16;1-14(2,3)12-4-6-13(7-5-12)15-8-10-16-11-9-15;1-14(2,3)11-6-8-12(9-7-11)15-10-4-5-13(15)16;1-12(2,3)10-5-6-11-9(7-10)8-13-14(11)4;1-12(2,3)9-4-5-11-10(8-9)13-6-7-14-11;1-12(2,3)11-5-4-9-7-13-8-10(9)6-11;1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14;1-10(2,3)8-4-6-9(11)7-5-8/h4-5,12H,6-11,13,21H2,1-3H3;10-13H,7-9,14H2,1-6H3;4,6-7,14H,5,8-13H2,1-3H3;4,6-8,10,12-13H,5,9,11H2,1-3H3;6-8,16H,9H2,1-5H3;4-7H,8-11H2,1-3H3;6-9H,4-5,10H2,1-3H3;5-8H,1-4H3;4-5,8,13H,6-7H2,1-3H3;4-6,8H,7H2,1-3H3;4-7H,1-3H3;4-7H,1-3H3 |
| InChIKey | BRGYNGWQBLROSC-UHFFFAOYSA-N |
| XLogP | 41.46 |
| TPSA | 242.44 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 199 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2764.31 |
| LogP ≤ 5 | 41.46 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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