C259H276F7N17O6 — CID 158124320
(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate;[4-(4-cyanophenyl)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(4-cyanophenyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-(3,4-difluorophenyl)-5-methylpyrimidine;2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzonitrile;2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile;2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzonitrile;2-(4-fluorophenyl)-5-methylpyrimidine;4-[4-(4-methylcyclohexyl)cyclohexyl]benzonitrile;4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile;4-[4-(4-methylcyclohexyl)phenyl]benzonitrile;4-[4-(4-methylphenyl)phenyl]benzonitrile;4-[5-(4-methylphenyl)pyrimidin-2-yl]benzonitrile (PubChem CID 158124320) has the molecular formula C259H276F7N17O6 and a molecular weight of 3856.16 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate;[4-(4-cyanophenyl)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(4-cyanophenyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-(3,4-difluorophenyl)-5-methylpyrimidine;2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzonitrile;2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile;2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzonitrile;2-(4-fluorophenyl)-5-methylpyrimidine;4-[4-(4-methylcyclohexyl)cyclohexyl]benzonitrile;4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile;4-[4-(4-methylcyclohexyl)phenyl]benzonitrile;4-[4-(4-methylphenyl)phenyl]benzonitrile;4-[5-(4-methylphenyl)pyrimidin-2-yl]benzonitrile.
| Compound Name | (4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate;[4-(4-cyanophenyl)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(4-cyanophenyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-(3,4-difluorophenyl)-5-methylpyrimidine;2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzonitrile;2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile;2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzonitrile;2-(4-fluorophenyl)-5-methylpyrimidine;4-[4-(4-methylcyclohexyl)cyclohexyl]benzonitrile;4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile;4-[4-(4-methylcyclohexyl)phenyl]benzonitrile;4-[4-(4-methylphenyl)phenyl]benzonitrile;4-[5-(4-methylphenyl)pyrimidin-2-yl]benzonitrile |
|---|---|
| PubChem CID | 158124320 |
| Molecular Formula | C259H276F7N17O6 |
| Molecular Weight | 3856.16 g/mol |
| Exact Mass | 3853.17 |
| IUPAC Name | (4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate;[4-(4-cyanophenyl)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(4-cyanophenyl)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;2-(3,4-difluorophenyl)-5-methylpyrimidine;2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzonitrile;2-fluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile;2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzonitrile;2-(4-fluorophenyl)-5-methylpyrimidine;4-[4-(4-methylcyclohexyl)cyclohexyl]benzonitrile;4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile;4-[4-(4-methylcyclohexyl)phenyl]benzonitrile;4-[4-(4-methylphenyl)phenyl]benzonitrile;4-[5-(4-methylphenyl)pyrimidin-2-yl]benzonitrile |
| SMILES | CC1CCC(C2CCC(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)CC2)CC1.CC1CCC(C2CCC(CCc3ccc(C#N)c(F)c3)CC2)CC1.CC1CCC(C2CCC(CCc3ccc(C#N)cc3)CC2)CC1.CC1CCC(C2CCC(c3ccc(C#N)c(F)c3)CC2)CC1.CC1CCC(C2CCC(c3ccc(C#N)cc3)CC2)CC1.CC1CCC(c2ccc(-c3ccc(C#N)c(F)c3)cc2)CC1.CC1CCC(c2ccc(-c3ccc(C#N)cc3)cc2)CC1.CC1CCC(c2ccc(C(=O)Oc3ccc(-c4ccc(C#N)cc4)cc3)cc2)CC1.CC1CCC(c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1.Cc1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)cc1.Cc1ccc(-c2cnc(-c3ccc(C#N)cc3)nc2)cc1.Cc1cnc(-c2ccc(F)c(F)c2)nc1.Cc1cnc(-c2ccc(F)cc2)nc1 |
| InChI | InChI=1S/C27H31NO2.C27H25NO2.C22H30FN.C22H31N.C21H20FNO2.C20H26FN.C20H20FN.C20H27N.C20H21N.C20H15N.C18H13N3.C11H8F2N2.C11H9FN2/c2*1-19-2-6-21(7-3-19)23-10-12-25(13-11-23)27(29)30-26-16-14-24(15-17-26)22-8-4-20(18-28)5-9-22;1-16-2-9-19(10-3-16)20-11-6-17(7-12-20)4-5-18-8-13-21(15-24)22(23)14-18;1-17-2-12-21(13-3-17)22-14-10-19(11-15-22)5-4-18-6-8-20(16-23)9-7-18;1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)21(24)25-19-11-10-18(13-23)20(22)12-19;2*1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-11-19(13-22)20(21)12-18;3*1-15-2-6-17(7-3-15)19-10-12-20(13-11-19)18-8-4-16(14-21)5-9-18;1-13-2-6-15(7-3-13)17-11-20-18(21-12-17)16-8-4-14(10-19)5-9-16;1-7-5-14-11(15-6-7)8-2-3-9(12)10(13)4-8;1-8-6-13-11(14-7-8)9-2-4-10(12)5-3-9/h4-5,8-9,14-17,19,21,23,25H,2-3,6-7,10-13H2,1H3;4-5,8-17,19,21H,2-3,6-7H2,1H3;8,13-14,16-17,19-20H,2-7,9-12H2,1H3;6-9,17,19,21-22H,2-5,10-15H2,1H3;6-12,14-15H,2-5H2,1H3;10-12,14-17H,2-9H2,1H3;6-12,14-15H,2-5H2,1H3;4-5,8-9,15,17,19-20H,2-3,6-7,10-13H2,1H3;4-5,8-13,15,17H,2-3,6-7H2,1H3;2-13H,1H3;2-9,11-12H,1H3;2-6H,1H3;2-7H,1H3 |
| InChIKey | FRYXVFJLVHBMLH-UHFFFAOYSA-N |
| XLogP | 68.24 |
| TPSA | 417.93 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 33 |
| Heavy Atoms | 289 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3856.16 |
| LogP ≤ 5 | 68.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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