C138H126Cl3F12I3N6O30P6 — CID 157472549
benzyl (2S)-2-[[[2-chloro-4-(trifluoromethyl)phenoxy]-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[2-chloro-6-(trifluoromethyl)phenoxy]-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[4-chloro-2-(trifluoromethyl)phenoxy]-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(2-iodo-6-methylphenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-iodo-2-methylphenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[2-iodo-4-(trifluoromethyl)phenoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 157472549) has the molecular formula C138H126Cl3F12I3N6O30P6 and a molecular weight of 3249.43 g/mol. Its IUPAC name is benzyl (2S)-2-[[[2-chloro-4-(trifluoromethyl)phenoxy]-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[2-chloro-6-(trifluoromethyl)phenoxy]-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[4-chloro-2-(trifluoromethyl)phenoxy]-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(2-iodo-6-methylphenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-iodo-2-methylphenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[2-iodo-4-(trifluoromethyl)phenoxy]-phenoxyphosphoryl]amino]propanoate.
| Compound Name | benzyl (2S)-2-[[[2-chloro-4-(trifluoromethyl)phenoxy]-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[2-chloro-6-(trifluoromethyl)phenoxy]-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[4-chloro-2-(trifluoromethyl)phenoxy]-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(2-iodo-6-methylphenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-iodo-2-methylphenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[2-iodo-4-(trifluoromethyl)phenoxy]-phenoxyphosphoryl]amino]propanoate |
|---|---|
| PubChem CID | 157472549 |
| Molecular Formula | C138H126Cl3F12I3N6O30P6 |
| Molecular Weight | 3249.43 g/mol |
| Exact Mass | 3246.30 |
| IUPAC Name | benzyl (2S)-2-[[[2-chloro-4-(trifluoromethyl)phenoxy]-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[2-chloro-6-(trifluoromethyl)phenoxy]-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[4-chloro-2-(trifluoromethyl)phenoxy]-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(2-iodo-6-methylphenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-iodo-2-methylphenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[[2-iodo-4-(trifluoromethyl)phenoxy]-phenoxyphosphoryl]amino]propanoate |
| SMILES | C[C@H](NP(=O)(Oc1ccccc1)Oc1c(Cl)cccc1C(F)(F)F)C(=O)OCc1ccccc1.C[C@H](NP(=O)(Oc1ccccc1)Oc1ccc(C(F)(F)F)cc1Cl)C(=O)OCc1ccccc1.C[C@H](NP(=O)(Oc1ccccc1)Oc1ccc(C(F)(F)F)cc1I)C(=O)OCc1ccccc1.C[C@H](NP(=O)(Oc1ccccc1)Oc1ccc(Cl)cc1C(F)(F)F)C(=O)OCc1ccccc1.Cc1cc(I)ccc1OP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1.Cc1cccc(I)c1OP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1 |
| InChI | InChI=1S/3C23H20ClF3NO5P.C23H20F3INO5P.2C23H23INO5P/c1-16(22(29)31-15-17-9-4-2-5-10-17)28-34(30,32-18-11-6-3-7-12-18)33-21-19(23(25,26)27)13-8-14-20(21)24;1-16(22(29)31-15-17-8-4-2-5-9-17)28-34(30,32-19-10-6-3-7-11-19)33-21-13-12-18(24)14-20(21)23(25,26)27;1-16(22(29)31-15-17-8-4-2-5-9-17)28-34(30,32-19-10-6-3-7-11-19)33-21-13-12-18(14-20(21)24)23(25,26)27;1-16(22(29)31-15-17-8-4-2-5-9-17)28-34(30,32-19-10-6-3-7-11-19)33-21-13-12-18(14-20(21)27)23(24,25)26;1-17-10-9-15-21(24)22(17)30-31(27,29-20-13-7-4-8-14-20)25-18(2)23(26)28-16-19-11-5-3-6-12-19;1-17-15-20(24)13-14-22(17)30-31(27,29-21-11-7-4-8-12-21)25-18(2)23(26)28-16-19-9-5-3-6-10-19/h4*2-14,16H,15H2,1H3,(H,28,30);2*3-15,18H,16H2,1-2H3,(H,25,27)/t4*16-,34?;2*18-,31?/m000000/s1 |
| InChIKey | BVFDVTSOBFMLPS-FUVSTLBGSA-N |
| XLogP | 38.31 |
| TPSA | 443.16 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 54 |
| Heavy Atoms | 198 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3249.43 |
| LogP ≤ 5 | 38.31 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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