C233H267N9O25 — CID 159871987
4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pent-1-enyl]phenol;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol (PubChem CID 159871987) has the molecular formula C233H267N9O25 and a molecular weight of 3593.74 g/mol. Its IUPAC name is 4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pent-1-enyl]phenol;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol.
| Compound Name | 4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pent-1-enyl]phenol;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol |
|---|---|
| PubChem CID | 159871987 |
| Molecular Formula | C233H267N9O25 |
| Molecular Weight | 3593.74 g/mol |
| Exact Mass | 3590.99 |
| IUPAC Name | 4-[(Z)-1-[4-[2-(aziridin-1-yl)ethoxy]phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-1-[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylpent-1-enyl]phenol;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]pent-1-enyl]phenol;4-[(Z)-5-hydroxy-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pent-1-enyl]phenol |
| SMILES | CN1CCCC1CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.CN1CCC[C@@H]1COc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.CN1CCC[C@H]1COc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1.CN1CCN(CCOc2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CC2)cc1)c1ccccc1.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCCCC2)cc1)c1ccccc1.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1 |
| InChI | InChI=1S/C30H36N2O3.2C30H35NO3.C29H33NO4.3C29H33NO3.C27H29NO3/c1-31-17-19-32(20-18-31)21-23-35-28-15-11-26(12-16-28)30(25-9-13-27(34)14-10-25)29(8-5-22-33)24-6-3-2-4-7-24;1-31-20-5-9-26(31)19-22-34-28-17-13-25(14-18-28)30(24-11-15-27(33)16-12-24)29(10-6-21-32)23-7-3-2-4-8-23;32-22-7-10-29(24-8-3-1-4-9-24)30(25-11-15-27(33)16-12-25)26-13-17-28(18-14-26)34-23-21-31-19-5-2-6-20-31;31-19-4-7-28(23-5-2-1-3-6-23)29(24-8-12-26(32)13-9-24)25-10-14-27(15-11-25)34-22-18-30-16-20-33-21-17-30;2*1-30-19-5-9-25(30)21-33-27-17-13-24(14-18-27)29(23-11-15-26(32)16-12-23)28(10-6-20-31)22-7-3-2-4-8-22;31-21-6-9-28(23-7-2-1-3-8-23)29(24-10-14-26(32)15-11-24)25-12-16-27(17-13-25)33-22-20-30-18-4-5-19-30;29-19-4-7-26(21-5-2-1-3-6-21)27(22-8-12-24(30)13-9-22)23-10-14-25(15-11-23)31-20-18-28-16-17-28/h2-4,6-7,9-16,33-34H,5,8,17-23H2,1H3;2-4,7-8,11-18,26,32-33H,5-6,9-10,19-22H2,1H3;1,3-4,8-9,11-18,32-33H,2,5-7,10,19-23H2;1-3,5-6,8-15,31-32H,4,7,16-22H2;2*2-4,7-8,11-18,25,31-32H,5-6,9-10,19-21H2,1H3;1-3,7-8,10-17,31-32H,4-6,9,18-22H2;1-3,5-6,8-15,29-30H,4,7,16-20H2/b3*30-29-;4*29-28-;27-26-/t;;;;2*25-;;/m....10../s1 |
| InChIKey | NSLVQENZJVHTPW-WCTQINTMSA-N |
| XLogP | 43.17 |
| TPSA | 435.68 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 78 |
| Heavy Atoms | 267 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3593.74 |
| LogP ≤ 5 | 43.17 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 34 |
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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