C270H372F4N2O19 — CID 160858546
4-(4-butan-2-yloxyphenyl)benzonitrile;1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene;1,3-difluoro-2-octan-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;1-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]decan-2-one;4-[4-(2-methylbutoxy)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(4-pentylphenyl) 4-octan-2-yloxybenzoate;1-phenylpropyl 4-(4-octoxyphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate (PubChem CID 160858546) has the molecular formula C270H372F4N2O19 and a molecular weight of 4025.93 g/mol. Its IUPAC name is 4-(4-butan-2-yloxyphenyl)benzonitrile;1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene;1,3-difluoro-2-octan-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;1-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]decan-2-one;4-[4-(2-methylbutoxy)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(4-pentylphenyl) 4-octan-2-yloxybenzoate;1-phenylpropyl 4-(4-octoxyphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate.
| Compound Name | 4-(4-butan-2-yloxyphenyl)benzonitrile;1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene;1,3-difluoro-2-octan-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;1-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]decan-2-one;4-[4-(2-methylbutoxy)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(4-pentylphenyl) 4-octan-2-yloxybenzoate;1-phenylpropyl 4-(4-octoxyphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate |
|---|---|
| PubChem CID | 160858546 |
| Molecular Formula | C270H372F4N2O19 |
| Molecular Weight | 4025.93 g/mol |
| Exact Mass | 4022.81 |
| IUPAC Name | 4-(4-butan-2-yloxyphenyl)benzonitrile;1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene;1,3-difluoro-2-octan-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene;1-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]decan-2-one;4-[4-(2-methylbutoxy)phenyl]benzonitrile;1-(2-methylbutyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;(4-octan-2-yloxycarbonylphenyl) 4-hexoxybenzoate;(4-pentylphenyl) 4-octan-2-yloxybenzoate;1-phenylpropyl 4-(4-octoxyphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate |
| SMILES | CCC(C)COc1ccc(-c2ccc(C#N)cc2)cc1.CCC(C)Oc1ccc(-c2ccc(C#N)cc2)cc1.CCCC1CCC(C2CCC(c3ccc(CC(C)CC)cc3)CC2)CC1.CCCCCCC(C)Oc1c(F)cc(-c2ccc(C3CCC(/C=C/C(C)CC)CC3)cc2)cc1F.CCCCCCC(C)Oc1c(F)cc(C2CCC(C3CCC(CCC)CC3)CC2)cc1F.CCCCCCC(C)Oc1ccc(C(=O)Oc2ccc(CCCCC)cc2)cc1.CCCCCCCCC(=O)CO[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.CCCCCCCCOc1ccc(-c2ccc(C(=O)OC(CC)c3ccccc3)cc2)cc1.CCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC(C)CCCCCC)cc2)cc1.CCCCCc1ccc(-c2ccc(C(=O)OC(CC)c3ccccc3)cc2)cc1 |
| InChI | InChI=1S/C37H64O2.C32H44F2O.C30H36O3.C29H46F2O.C28H38O5.C27H30O2.C26H36O3.C26H42.C18H19NO.C17H17NO/c1-7-8-9-10-11-12-16-30(38)26-39-31-21-23-36(5)29(25-31)17-18-32-34-20-19-33(28(4)15-13-14-27(2)3)37(34,6)24-22-35(32)36;1-5-7-8-9-10-24(4)35-32-30(33)21-29(22-31(32)34)28-19-17-27(18-20-28)26-15-13-25(14-16-26)12-11-23(3)6-2;1-3-5-6-7-8-12-23-32-28-21-19-25(20-22-28)24-15-17-27(18-16-24)30(31)33-29(4-2)26-13-10-9-11-14-26;1-4-6-7-8-10-21(3)32-29-27(30)19-26(20-28(29)31)25-17-15-24(16-18-25)23-13-11-22(9-5-2)12-14-23;1-4-6-8-10-12-22(3)32-27(29)23-15-19-26(20-16-23)33-28(30)24-13-17-25(18-14-24)31-21-11-9-7-5-2;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;1-4-6-8-10-11-21(3)28-24-19-15-23(16-20-24)26(27)29-25-17-13-22(14-18-25)12-9-7-5-2;1-4-6-21-7-11-23(12-8-21)25-15-17-26(18-16-25)24-13-9-22(10-14-24)19-20(3)5-2;1-3-14(2)13-20-18-10-8-17(9-11-18)16-6-4-15(12-19)5-7-16;1-3-13(2)19-17-10-8-16(9-11-17)15-6-4-14(12-18)5-7-15/h17,27-28,31-35H,7-16,18-26H2,1-6H3;11-12,17-26H,5-10,13-16H2,1-4H3;9-11,13-22,29H,3-8,12,23H2,1-2H3;19-25H,4-18H2,1-3H3;13-20,22H,4-12,21H2,1-3H3;6,8-9,11-20,26H,3-5,7,10H2,1-2H3;13-21H,4-12H2,1-3H3;9-10,13-14,20-21,23,25-26H,4-8,11-12,15-19H2,1-3H3;4-11,14H,3,13H2,1-2H3;4-11,13H,3H2,1-2H3/b;12-11+;;;;;;;;/t28-,31+,32+,33-,34+,35+,36+,37-;;;;;;;;;/m1........./s1 |
| InChIKey | SKEJSQBFMCRIEF-YQIYBFGXSA-N |
| XLogP | 78.32 |
| TPSA | 269.99 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 104 |
| Heavy Atoms | 295 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4025.93 |
| LogP ≤ 5 | 78.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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