C354H431ClF2N8O22 — CID 159249966
1-butoxy-2-chloro-4-[4-(4-propan-2-ylphenyl)cyclohexyl]benzene;5-[(2R)-2-butoxypropoxy]-2-[4-(4-propan-2-ylphenyl)phenyl]pyrimidine;ethyl 4-[4-[2-(4-propan-2-ylphenyl)ethynyl]phenyl]cyclohexane-1-carboxylate;2-[4-[(2S)-2-fluoroheptoxy]phenyl]-5-(4-propan-2-ylphenyl)pyrimidine;1-[(2S)-2-fluoroheptoxy]-4-[4-(4-propan-2-ylphenyl)phenyl]benzene;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-propan-2-ylbenzoate;1-[(2S)-2-methylpentoxy]-4-[4-(4-propan-2-ylphenyl)phenyl]benzene;(3S)-3-methyl-1-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]pentan-1-one;1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-[4-(4-propan-2-ylphenyl)phenyl]benzene;1-(4-pentylcyclohexyl)-4-[4-(4-propan-2-ylphenyl)buta-1,3-diynyl]benzene;[4-(4-propan-2-ylbenzoyl)oxycyclohexyl] 4-methylbenzoate;(4-propan-2-ylphenyl) 4-[5-[(2R)-5-methylhexan-2-yl]oxypyrimidin-2-yl]benzoate;[4-[4-(4-propan-2-ylphenyl)phenyl]cyclohexyl] (2S)-2,3-dimethylpentanoate (PubChem CID 159249966) has the molecular formula C354H431ClF2N8O22 and a molecular weight of 5223.83 g/mol. Its IUPAC name is 1-butoxy-2-chloro-4-[4-(4-propan-2-ylphenyl)cyclohexyl]benzene;5-[(2R)-2-butoxypropoxy]-2-[4-(4-propan-2-ylphenyl)phenyl]pyrimidine;ethyl 4-[4-[2-(4-propan-2-ylphenyl)ethynyl]phenyl]cyclohexane-1-carboxylate;2-[4-[(2S)-2-fluoroheptoxy]phenyl]-5-(4-propan-2-ylphenyl)pyrimidine;1-[(2S)-2-fluoroheptoxy]-4-[4-(4-propan-2-ylphenyl)phenyl]benzene;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-propan-2-ylbenzoate;1-[(2S)-2-methylpentoxy]-4-[4-(4-propan-2-ylphenyl)phenyl]benzene;(3S)-3-methyl-1-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]pentan-1-one;1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-[4-(4-propan-2-ylphenyl)phenyl]benzene;1-(4-pentylcyclohexyl)-4-[4-(4-propan-2-ylphenyl)buta-1,3-diynyl]benzene;[4-(4-propan-2-ylbenzoyl)oxycyclohexyl] 4-methylbenzoate;(4-propan-2-ylphenyl) 4-[5-[(2R)-5-methylhexan-2-yl]oxypyrimidin-2-yl]benzoate;[4-[4-(4-propan-2-ylphenyl)phenyl]cyclohexyl] (2S)-2,3-dimethylpentanoate.
| Compound Name | 1-butoxy-2-chloro-4-[4-(4-propan-2-ylphenyl)cyclohexyl]benzene;5-[(2R)-2-butoxypropoxy]-2-[4-(4-propan-2-ylphenyl)phenyl]pyrimidine;ethyl 4-[4-[2-(4-propan-2-ylphenyl)ethynyl]phenyl]cyclohexane-1-carboxylate;2-[4-[(2S)-2-fluoroheptoxy]phenyl]-5-(4-propan-2-ylphenyl)pyrimidine;1-[(2S)-2-fluoroheptoxy]-4-[4-(4-propan-2-ylphenyl)phenyl]benzene;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-propan-2-ylbenzoate;1-[(2S)-2-methylpentoxy]-4-[4-(4-propan-2-ylphenyl)phenyl]benzene;(3S)-3-methyl-1-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]pentan-1-one;1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-[4-(4-propan-2-ylphenyl)phenyl]benzene;1-(4-pentylcyclohexyl)-4-[4-(4-propan-2-ylphenyl)buta-1,3-diynyl]benzene;[4-(4-propan-2-ylbenzoyl)oxycyclohexyl] 4-methylbenzoate;(4-propan-2-ylphenyl) 4-[5-[(2R)-5-methylhexan-2-yl]oxypyrimidin-2-yl]benzoate;[4-[4-(4-propan-2-ylphenyl)phenyl]cyclohexyl] (2S)-2,3-dimethylpentanoate |
|---|---|
| PubChem CID | 159249966 |
| Molecular Formula | C354H431ClF2N8O22 |
| Molecular Weight | 5223.83 g/mol |
| Exact Mass | 5219.25 |
| IUPAC Name | 1-butoxy-2-chloro-4-[4-(4-propan-2-ylphenyl)cyclohexyl]benzene;5-[(2R)-2-butoxypropoxy]-2-[4-(4-propan-2-ylphenyl)phenyl]pyrimidine;ethyl 4-[4-[2-(4-propan-2-ylphenyl)ethynyl]phenyl]cyclohexane-1-carboxylate;2-[4-[(2S)-2-fluoroheptoxy]phenyl]-5-(4-propan-2-ylphenyl)pyrimidine;1-[(2S)-2-fluoroheptoxy]-4-[4-(4-propan-2-ylphenyl)phenyl]benzene;[4-(4-methylcyclohexanecarbonyl)oxyphenyl] 4-propan-2-ylbenzoate;1-[(2S)-2-methylpentoxy]-4-[4-(4-propan-2-ylphenyl)phenyl]benzene;(3S)-3-methyl-1-[4-[5-(4-propan-2-ylphenyl)pyrimidin-2-yl]phenyl]pentan-1-one;1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-[4-(4-propan-2-ylphenyl)phenyl]benzene;1-(4-pentylcyclohexyl)-4-[4-(4-propan-2-ylphenyl)buta-1,3-diynyl]benzene;[4-(4-propan-2-ylbenzoyl)oxycyclohexyl] 4-methylbenzoate;(4-propan-2-ylphenyl) 4-[5-[(2R)-5-methylhexan-2-yl]oxypyrimidin-2-yl]benzoate;[4-[4-(4-propan-2-ylphenyl)phenyl]cyclohexyl] (2S)-2,3-dimethylpentanoate |
| SMILES | CC(C)CC[C@@H](C)Oc1cnc(-c2ccc(C(=O)Oc3ccc(C(C)C)cc3)cc2)nc1.CC1CCC(C(=O)Oc2ccc(OC(=O)c3ccc(C(C)C)cc3)cc2)CC1.CCC(C)[C@H](C)C(=O)OC1CCC(c2ccc(-c3ccc(C(C)C)cc3)cc2)CC1.CCCCCC1CCC(C2CCC(c3ccc(-c4ccc(-c5ccc(C(C)C)cc5)cc4)cc3)CC2)CC1.CCCCCC1CCC(c2ccc(C#CC#Cc3ccc(C(C)C)cc3)cc2)CC1.CCCCC[C@H](F)COc1ccc(-c2ccc(-c3ccc(C(C)C)cc3)cc2)cc1.CCCCC[C@H](F)COc1ccc(-c2ncc(-c3ccc(C(C)C)cc3)cn2)cc1.CCCCO[C@H](C)COc1cnc(-c2ccc(-c3ccc(C(C)C)cc3)cc2)nc1.CCCCOc1ccc(C2CCC(c3ccc(C(C)C)cc3)CC2)cc1Cl.CCC[C@H](C)COc1ccc(-c2ccc(-c3ccc(C(C)C)cc3)cc2)cc1.CCOC(=O)C1CCC(c2ccc(C#Cc3ccc(C(C)C)cc3)cc2)CC1.CC[C@H](C)CC(=O)c1ccc(-c2ncc(-c3ccc(C(C)C)cc3)cn2)cc1.Cc1ccc(C(=O)OC2CCC(OC(=O)c3ccc(C(C)C)cc3)CC2)cc1 |
| InChI | InChI=1S/C38H50.C30H36.C28H33FO.C28H38O2.C27H32N2O3.C27H32O.C26H31FN2O.C26H32N2O2.C26H30O2.C25H33ClO.C25H28N2O.2C24H28O4/c1-4-5-6-7-29-8-10-31(11-9-29)33-16-18-35(19-17-33)37-24-26-38(27-25-37)36-22-20-34(21-23-36)32-14-12-30(13-15-32)28(2)3;1-4-5-6-9-25-14-20-29(21-15-25)30-22-16-27(17-23-30)11-8-7-10-26-12-18-28(19-13-26)24(2)3;1-4-5-6-7-27(29)20-30-28-18-16-26(17-19-28)25-14-12-24(13-15-25)23-10-8-22(9-11-23)21(2)3;1-6-20(4)21(5)28(29)30-27-17-15-26(16-18-27)25-13-11-24(12-14-25)23-9-7-22(8-10-23)19(2)3;1-18(2)6-7-20(5)31-25-16-28-26(29-17-25)22-8-10-23(11-9-22)27(30)32-24-14-12-21(13-15-24)19(3)4;1-5-6-21(4)19-28-27-17-15-26(16-18-27)25-13-11-24(12-14-25)23-9-7-22(8-10-23)20(2)3;1-4-5-6-7-24(27)18-30-25-14-12-22(13-15-25)26-28-16-23(17-29-26)21-10-8-20(9-11-21)19(2)3;1-5-6-15-29-20(4)18-30-25-16-27-26(28-17-25)24-13-11-23(12-14-24)22-9-7-21(8-10-22)19(2)3;1-4-28-26(27)25-17-15-24(16-18-25)23-13-9-21(10-14-23)6-5-20-7-11-22(12-8-20)19(2)3;1-4-5-16-27-25-15-14-23(17-24(25)26)22-12-10-21(11-13-22)20-8-6-19(7-9-20)18(2)3;1-5-18(4)14-24(28)21-10-12-22(13-11-21)25-26-15-23(16-27-25)20-8-6-19(7-9-20)17(2)3;2*1-16(2)18-8-10-20(11-9-18)24(26)28-22-14-12-21(13-15-22)27-23(25)19-6-4-17(3)5-7-19/h12-15,20-29,31,33,35H,4-11,16-19H2,1-3H3;12-13,16-19,22-25,29H,4-6,9,14-15,20-21H2,1-3H3;8-19,21,27H,4-7,20H2,1-3H3;7-14,19-21,26-27H,6,15-18H2,1-5H3;8-20H,6-7H2,1-5H3;7-18,20-21H,5-6,19H2,1-4H3;8-17,19,24H,4-7,18H2,1-3H3;7-14,16-17,19-20H,5-6,15,18H2,1-4H3;7-14,19,24-25H,4,15-18H2,1-3H3;6-9,14-15,17-18,21-22H,4-5,10-13,16H2,1-3H3;6-13,15-18H,5,14H2,1-4H3;8-17,19H,4-7H2,1-3H3;4-11,16,21-22H,12-15H2,1-3H3/t;;27-;20?,21-,26?,27?;20-;21-;24-;20-;;;18-;;/m..001001..0../s1 |
| InChIKey | KVDYMTZLHXZOBT-SNBYYODSSA-N |
| XLogP | 96.33 |
| TPSA | 368.90 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 97 |
| Heavy Atoms | 387 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5223.83 |
| LogP ≤ 5 | 96.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 30 |