C160H236Cl2FN7O17 — CID 157160033
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-3-methoxybenzene;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 (PubChem CID 157160033) has the molecular formula C160H236Cl2FN7O17 and a molecular weight of 2619.58 g/mol. Its IUPAC name is 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-3-methoxybenzene;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.
| Compound Name | 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-3-methoxybenzene;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 |
|---|---|
| PubChem CID | 157160033 |
| Molecular Formula | C160H236Cl2FN7O17 |
| Molecular Weight | 2619.58 g/mol |
| Exact Mass | 2616.72 |
| IUPAC Name | 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-3-methoxybenzene;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 |
| SMILES | CC(C)(C)c1ccc(Cl)c(OCc2ccccn2)c1.CC(C)(C)c1cccc(N2CCN(CCO)CC2)c1.CC(C)(C)c1cccc(OCC(=O)N2CCOCC2)c1.CC(C)(C)c1cccc(OCCCN2CCCC2=O)c1.CC(C)(C)c1cccc(OCCO)c1.CC(C)(CO)Oc1cccc(C(C)(C)C)c1.CN1CCC(COc2cccc(C(C)(C)C)c2)CC1.CN1CCCC(COc2cccc(C(C)(C)C)c2)C1.COCCOc1ccc(C(C)(C)C)cc1F.COc1cc(C(C)(C)C)ccc1Cl.COc1cccc(C(C)(C)C)c1 |
| InChI | InChI=1S/C17H25NO2.2C17H27NO.C16H18ClNO.C16H26N2O.C16H23NO3.C14H22O2.C13H19FO2.C12H18O2.C11H15ClO.C11H16O/c1-17(2,3)14-7-4-8-15(13-14)20-12-6-11-18-10-5-9-16(18)19;1-17(2,3)15-8-5-9-16(11-15)19-13-14-7-6-10-18(4)12-14;1-17(2,3)15-6-5-7-16(12-15)19-13-14-8-10-18(4)11-9-14;1-16(2,3)12-7-8-14(17)15(10-12)19-11-13-6-4-5-9-18-13;1-16(2,3)14-5-4-6-15(13-14)18-9-7-17(8-10-18)11-12-19;1-16(2,3)13-5-4-6-14(11-13)20-12-15(18)17-7-9-19-10-8-17;1-13(2,3)11-7-6-8-12(9-11)16-14(4,5)10-15;1-13(2,3)10-5-6-12(11(14)9-10)16-8-7-15-4;1-12(2,3)10-5-4-6-11(9-10)14-8-7-13;1-11(2,3)8-5-6-9(12)10(7-8)13-4;1-11(2,3)9-6-5-7-10(8-9)12-4/h4,7-8,13H,5-6,9-12H2,1-3H3;5,8-9,11,14H,6-7,10,12-13H2,1-4H3;5-7,12,14H,8-11,13H2,1-4H3;4-10H,11H2,1-3H3;4-6,13,19H,7-12H2,1-3H3;4-6,11H,7-10,12H2,1-3H3;6-9,15H,10H2,1-5H3;5-6,9H,7-8H2,1-4H3;4-6,9,13H,7-8H2,1-3H3;5-7H,1-4H3;5-8H,1-4H3 |
| InChIKey | AMGMJHAJYOCRLJ-UHFFFAOYSA-N |
| XLogP | 34.99 |
| TPSA | 237.92 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 187 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2619.58 |
| LogP ≤ 5 | 34.99 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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