C179H147ClF13NO13 — CID 157143259
(4-chloro-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(3,5-difluoro-4-propylphenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(4-ethoxy-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(3,4,5-trifluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate (PubChem CID 157143259) has the molecular formula C179H147ClF13NO13 and a molecular weight of 2802.57 g/mol. Its IUPAC name is (4-chloro-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(3,5-difluoro-4-propylphenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(4-ethoxy-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(3,4,5-trifluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate.
| Compound Name | (4-chloro-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(3,5-difluoro-4-propylphenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(4-ethoxy-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(3,4,5-trifluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate |
|---|---|
| PubChem CID | 157143259 |
| Molecular Formula | C179H147ClF13NO13 |
| Molecular Weight | 2802.57 g/mol |
| Exact Mass | 2800.04 |
| IUPAC Name | (4-chloro-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(4-cyano-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;[3,5-difluoro-4-[(E)-pent-3-enyl]phenyl] 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(3,5-difluoro-4-propylphenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(4-ethoxy-3,5-difluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate;(3,4,5-trifluorophenyl) 4-[4-[(2S)-2-phenylpropyl]phenyl]benzoate |
| SMILES | C/C=C/CCc1c(F)cc(OC(=O)c2ccc(-c3ccc(C[C@H](C)c4ccccc4)cc3)cc2)cc1F.CCCc1c(F)cc(OC(=O)c2ccc(-c3ccc(C[C@H](C)c4ccccc4)cc3)cc2)cc1F.CCOc1c(F)cc(OC(=O)c2ccc(-c3ccc(C[C@H](C)c4ccccc4)cc3)cc2)cc1F.C[C@@H](Cc1ccc(-c2ccc(C(=O)Oc3cc(F)c(C#N)c(F)c3)cc2)cc1)c1ccccc1.C[C@@H](Cc1ccc(-c2ccc(C(=O)Oc3cc(F)c(Cl)c(F)c3)cc2)cc1)c1ccccc1.C[C@@H](Cc1ccc(-c2ccc(C(=O)Oc3cc(F)c(F)c(F)c3)cc2)cc1)c1ccccc1 |
| InChI | InChI=1S/C33H30F2O2.C31H28F2O2.C30H26F2O3.C29H21F2NO2.C28H21ClF2O2.C28H21F3O2/c1-3-4-6-11-30-31(34)21-29(22-32(30)35)37-33(36)28-18-16-27(17-19-28)26-14-12-24(13-15-26)20-23(2)25-9-7-5-8-10-25;1-3-7-28-29(32)19-27(20-30(28)33)35-31(34)26-16-14-25(15-17-26)24-12-10-22(11-13-24)18-21(2)23-8-5-4-6-9-23;1-3-34-29-27(31)18-26(19-28(29)32)35-30(33)25-15-13-24(14-16-25)23-11-9-21(10-12-23)17-20(2)22-7-5-4-6-8-22;1-19(21-5-3-2-4-6-21)15-20-7-9-22(10-8-20)23-11-13-24(14-12-23)29(33)34-25-16-27(30)26(18-32)28(31)17-25;1-18(20-5-3-2-4-6-20)15-19-7-9-21(10-8-19)22-11-13-23(14-12-22)28(32)33-24-16-25(30)27(29)26(31)17-24;1-18(20-5-3-2-4-6-20)15-19-7-9-21(10-8-19)22-11-13-23(14-12-22)28(32)33-24-16-25(29)27(31)26(30)17-24/h3-5,7-10,12-19,21-23H,6,11,20H2,1-2H3;4-6,8-17,19-21H,3,7,18H2,1-2H3;4-16,18-20H,3,17H2,1-2H3;2-14,16-17,19H,15H2,1H3;2*2-14,16-18H,15H2,1H3/b4-3+;;;;;/t23-;21-;20-;19-;2*18-/m000000/s1 |
| InChIKey | AKKPIJVBVXGWBM-RYBZEWGVSA-N |
| XLogP | 46.71 |
| TPSA | 190.82 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 207 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2802.57 |
| LogP ≤ 5 | 46.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
| Structural Alerts | {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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