C162H119Cl8FN14O23S7 — CID 162105002
3-[3-[(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-(5-chlorothiophen-2-yl)-1H-imidazol-2-one;3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-5-(5-chlorothiophen-2-yl)-1H-imidazol-2-one;5-(5-chlorothiophen-2-yl)-3-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]-1H-imidazol-2-one;5-(5-chlorothiophen-2-yl)-3-[3-[(E)-3-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one;5-(5-chlorothiophen-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one;5-(5-chlorothiophen-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one;5-(5-chlorothiophen-2-yl)-3-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-1H-imidazol-2-one (PubChem CID 162105002) has the molecular formula C162H119Cl8FN14O23S7 and a molecular weight of 3156.90 g/mol. Its IUPAC name is 3-[3-[(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-(5-chlorothiophen-2-yl)-1H-imidazol-2-one;3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-5-(5-chlorothiophen-2-yl)-1H-imidazol-2-one;5-(5-chlorothiophen-2-yl)-3-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]-1H-imidazol-2-one;5-(5-chlorothiophen-2-yl)-3-[3-[(E)-3-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one;5-(5-chlorothiophen-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one;5-(5-chlorothiophen-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one;5-(5-chlorothiophen-2-yl)-3-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-1H-imidazol-2-one.
| Compound Name | 3-[3-[(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-(5-chlorothiophen-2-yl)-1H-imidazol-2-one;3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-5-(5-chlorothiophen-2-yl)-1H-imidazol-2-one;5-(5-chlorothiophen-2-yl)-3-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]-1H-imidazol-2-one;5-(5-chlorothiophen-2-yl)-3-[3-[(E)-3-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one;5-(5-chlorothiophen-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one;5-(5-chlorothiophen-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one;5-(5-chlorothiophen-2-yl)-3-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-1H-imidazol-2-one |
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| PubChem CID | 162105002 |
| Molecular Formula | C162H119Cl8FN14O23S7 |
| Molecular Weight | 3156.90 g/mol |
| Exact Mass | 3150.41 |
| IUPAC Name | 3-[3-[(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-5-(5-chlorothiophen-2-yl)-1H-imidazol-2-one;3-[3-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-5-(5-chlorothiophen-2-yl)-1H-imidazol-2-one;5-(5-chlorothiophen-2-yl)-3-[3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]-1H-imidazol-2-one;5-(5-chlorothiophen-2-yl)-3-[3-[(E)-3-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one;5-(5-chlorothiophen-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one;5-(5-chlorothiophen-2-yl)-3-[3-[(E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoyl]phenyl]-1H-imidazol-2-one;5-(5-chlorothiophen-2-yl)-3-[3-[(E)-3-phenylprop-2-enoyl]phenyl]-1H-imidazol-2-one |
| SMILES | COc1cc(/C=C/C(=O)c2cccc(-n3cc(-c4ccc(Cl)s4)[nH]c3=O)c2)cc(CO)c1CO.COc1cc(/C=C/C(=O)c2cccc(-n3cc(-c4ccc(Cl)s4)[nH]c3=O)c2)cc(CO)c1O.COc1cc(/C=C/C(=O)c2cccc(-n3cc(-c4ccc(Cl)s4)[nH]c3=O)c2)ccc1CO.O=C(/C=C/c1ccc(CO)cc1)c1cccc(-n2cc(-c3ccc(Cl)s3)[nH]c2=O)c1.O=C(/C=C/c1ccc(Cl)cc1)c1cccc(-n2cc(-c3ccc(Cl)s3)[nH]c2=O)c1.O=C(/C=C/c1ccc(F)cc1)c1cccc(-n2cc(-c3ccc(Cl)s3)[nH]c2=O)c1.O=C(/C=C/c1ccccc1)c1cccc(-n2cc(-c3ccc(Cl)s3)[nH]c2=O)c1 |
| InChI | InChI=1S/C25H21ClN2O5S.C24H19ClN2O5S.C24H19ClN2O4S.C23H17ClN2O3S.C22H14Cl2N2O2S.C22H14ClFN2O2S.C22H15ClN2O2S/c1-33-22-10-15(9-17(13-29)19(22)14-30)5-6-21(31)16-3-2-4-18(11-16)28-12-20(27-25(28)32)23-7-8-24(26)34-23;1-32-20-10-14(9-16(13-28)23(20)30)5-6-19(29)15-3-2-4-17(11-15)27-12-18(26-24(27)31)21-7-8-22(25)33-21;1-31-21-11-15(5-7-17(21)14-28)6-8-20(29)16-3-2-4-18(12-16)27-13-19(26-24(27)30)22-9-10-23(25)32-22;24-22-11-10-21(30-22)19-13-26(23(29)25-19)18-3-1-2-17(12-18)20(28)9-8-15-4-6-16(14-27)7-5-15;23-16-7-4-14(5-8-16)6-9-19(27)15-2-1-3-17(12-15)26-13-18(25-22(26)28)20-10-11-21(24)29-20;23-21-11-10-20(29-21)18-13-26(22(28)25-18)17-3-1-2-15(12-17)19(27)9-6-14-4-7-16(24)8-5-14;23-21-12-11-20(28-21)18-14-25(22(27)24-18)17-8-4-7-16(13-17)19(26)10-9-15-5-2-1-3-6-15/h2-12,29-30H,13-14H2,1H3,(H,27,32);2-12,28,30H,13H2,1H3,(H,26,31);2-13,28H,14H2,1H3,(H,26,30);1-13,27H,14H2,(H,25,29);2*1-13H,(H,25,28);1-14H,(H,24,27)/b2*6-5+;8-6+;9-8+;2*9-6+;10-9+ |
| InChIKey | ZFJPJXFPBOQIHJ-SNQYBJDQSA-N |
| XLogP | 36.09 |
| TPSA | 533.09 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 215 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3156.90 |
| LogP ≤ 5 | 36.09 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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