C255H342F2O19 — CID 163652603
1,3-difluoro-2-propan-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate;[3-hydroperoxy-3-[4-(4-methylcyclohexyl)phenyl]-2-phenylpropyl] 4-(4-pentylcyclohexyl)benzoate;1-(2-methylbutyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1-methyl-4-[4-(2-methylbutoxy)phenyl]benzene;1-methyl-4-[4-(2-methylbutyl)phenyl]benzene;(4-methylphenyl) 4-octan-2-yloxybenzoate;(4-octan-2-yloxycarbonylphenyl) 4-methylbenzoate;1-phenylpropyl 4-(4-methylphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate (PubChem CID 163652603) has the molecular formula C255H342F2O19 and a molecular weight of 3749.52 g/mol. Its IUPAC name is 1,3-difluoro-2-propan-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate;[3-hydroperoxy-3-[4-(4-methylcyclohexyl)phenyl]-2-phenylpropyl] 4-(4-pentylcyclohexyl)benzoate;1-(2-methylbutyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1-methyl-4-[4-(2-methylbutoxy)phenyl]benzene;1-methyl-4-[4-(2-methylbutyl)phenyl]benzene;(4-methylphenyl) 4-octan-2-yloxybenzoate;(4-octan-2-yloxycarbonylphenyl) 4-methylbenzoate;1-phenylpropyl 4-(4-methylphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate.
| Compound Name | 1,3-difluoro-2-propan-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate;[3-hydroperoxy-3-[4-(4-methylcyclohexyl)phenyl]-2-phenylpropyl] 4-(4-pentylcyclohexyl)benzoate;1-(2-methylbutyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1-methyl-4-[4-(2-methylbutoxy)phenyl]benzene;1-methyl-4-[4-(2-methylbutyl)phenyl]benzene;(4-methylphenyl) 4-octan-2-yloxybenzoate;(4-octan-2-yloxycarbonylphenyl) 4-methylbenzoate;1-phenylpropyl 4-(4-methylphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate |
|---|---|
| PubChem CID | 163652603 |
| Molecular Formula | C255H342F2O19 |
| Molecular Weight | 3749.52 g/mol |
| Exact Mass | 3746.58 |
| IUPAC Name | 1,3-difluoro-2-propan-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;[(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate;[3-hydroperoxy-3-[4-(4-methylcyclohexyl)phenyl]-2-phenylpropyl] 4-(4-pentylcyclohexyl)benzoate;1-(2-methylbutyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1-methyl-4-[4-(2-methylbutoxy)phenyl]benzene;1-methyl-4-[4-(2-methylbutyl)phenyl]benzene;(4-methylphenyl) 4-octan-2-yloxybenzoate;(4-octan-2-yloxycarbonylphenyl) 4-methylbenzoate;1-phenylpropyl 4-(4-methylphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate |
| SMILES | CCC(C)COc1ccc(-c2ccc(C)cc2)cc1.CCC(C)Cc1ccc(-c2ccc(C)cc2)cc1.CCC(C)Cc1ccc(C2CCC(C3CCC(C)CC3)CC2)cc1.CCC(OC(=O)c1ccc(-c2ccc(C)cc2)cc1)c1ccccc1.CCCC1CCC(C2CCC(c3cc(F)c(OC(C)C)c(F)c3)CC2)CC1.CCCCCC1CCC(c2ccc(C(=O)OCC(c3ccccc3)C(OO)c3ccc(C4CCC(C)CC4)cc3)cc2)CC1.CCCCCCC(C)OC(=O)c1ccc(OC(=O)c2ccc(C)cc2)cc1.CCCCCCC(C)Oc1ccc(C(=O)Oc2ccc(C)cc2)cc1.CCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1.CCCCCc1ccc(-c2ccc(C(=O)OC(CC)c3ccccc3)cc2)cc1 |
| InChI | InChI=1S/C40H52O4.C36H64O2.C27H30O2.C24H36F2O.C24H38.C23H28O4.C23H22O2.C22H28O3.C18H22O.C18H22/c1-3-4-6-9-30-14-18-32(19-15-30)34-22-26-37(27-23-34)40(41)43-28-38(35-10-7-5-8-11-35)39(44-42)36-24-20-33(21-25-36)31-16-12-29(2)13-17-31;1-7-8-9-10-11-12-16-34(37)38-29-21-23-35(5)28(25-29)17-18-30-32-20-19-31(27(4)15-13-14-26(2)3)36(32,6)24-22-33(30)35;1-3-5-7-10-21-13-15-22(16-14-21)23-17-19-25(20-18-23)27(28)29-26(4-2)24-11-8-6-9-12-24;1-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-22(25)24(23(26)15-21)27-16(2)3;1-4-18(2)17-20-7-11-22(12-8-20)24-15-13-23(14-16-24)21-9-5-19(3)6-10-21;1-4-5-6-7-8-18(3)26-22(24)20-13-15-21(16-14-20)27-23(25)19-11-9-17(2)10-12-19;1-3-22(20-7-5-4-6-8-20)25-23(24)21-15-13-19(14-16-21)18-11-9-17(2)10-12-18;1-4-5-6-7-8-18(3)24-20-15-11-19(12-16-20)22(23)25-21-13-9-17(2)10-14-21;1-4-14(2)13-19-18-11-9-17(10-12-18)16-7-5-15(3)6-8-16;1-4-14(2)13-16-7-11-18(12-8-16)17-9-5-15(3)6-10-17/h5,7-8,10-11,20-27,29-32,38-39,42H,3-4,6,9,12-19,28H2,1-2H3;26-33H,7-25H2,1-6H3;6,8-9,11-20,26H,3-5,7,10H2,1-2H3;14-20H,4-13H2,1-3H3;7-8,11-12,18-19,21,23-24H,4-6,9-10,13-17H2,1-3H3;9-16,18H,4-8H2,1-3H3;4-16,22H,3H2,1-2H3;9-16,18H,4-8H2,1-3H3;5-12,14H,4,13H2,1-3H3;5-12,14H,4,13H2,1-3H3/t;27-,28?,29+,30+,31-,32+,33+,35+,36-;;;;;;;;/m.1......../s1 |
| InChIKey | INMPGPGPTBWDKP-PJNAQVLHSA-N |
| XLogP | 72.17 |
| TPSA | 241.25 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 78 |
| Heavy Atoms | 276 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3749.52 |
| LogP ≤ 5 | 72.17 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 19 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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