C222H220F8O44S — CID 165091194
[3-(4-butylsulfanylphenyl)-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[2-ethyl-7-[[2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl]nonyl] prop-2-enoate;[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[3-(3-octan-3-ylphenyl)-2-oxochromen-7-yl]oxymethyl 2-methylprop-2-enoate;[2-oxo-3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate;2-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]ethyl prop-2-enoate;(2-oxo-3-phenylchromen-7-yl)oxymethyl prop-2-enoate;[2-oxo-3-[2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate (PubChem CID 165091194) has the molecular formula C222H220F8O44S and a molecular weight of 3776.21 g/mol. Its IUPAC name is [3-(4-butylsulfanylphenyl)-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[2-ethyl-7-[[2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl]nonyl] prop-2-enoate;[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[3-(3-octan-3-ylphenyl)-2-oxochromen-7-yl]oxymethyl 2-methylprop-2-enoate;[2-oxo-3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate;2-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]ethyl prop-2-enoate;(2-oxo-3-phenylchromen-7-yl)oxymethyl prop-2-enoate;[2-oxo-3-[2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate.
| Compound Name | [3-(4-butylsulfanylphenyl)-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[2-ethyl-7-[[2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl]nonyl] prop-2-enoate;[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[3-(3-octan-3-ylphenyl)-2-oxochromen-7-yl]oxymethyl 2-methylprop-2-enoate;[2-oxo-3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate;2-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]ethyl prop-2-enoate;(2-oxo-3-phenylchromen-7-yl)oxymethyl prop-2-enoate;[2-oxo-3-[2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate |
|---|---|
| PubChem CID | 165091194 |
| Molecular Formula | C222H220F8O44S |
| Molecular Weight | 3776.21 g/mol |
| Exact Mass | 3773.46 |
| IUPAC Name | [3-(4-butylsulfanylphenyl)-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[2-ethyl-7-[[2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl]nonyl] prop-2-enoate;[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl prop-2-enoate;[3-(3-octan-3-ylphenyl)-2-oxochromen-7-yl]oxymethyl 2-methylprop-2-enoate;[2-oxo-3-[2-(1,1,2,2,2-pentafluoroethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate;2-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]ethyl prop-2-enoate;(2-oxo-3-phenylchromen-7-yl)oxymethyl prop-2-enoate;[2-oxo-3-[2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl prop-2-enoate |
| SMILES | C=C(C)C(=O)OCOc1ccc2cc(-c3cccc(C(CC)CCCCC)c3)c(=O)oc2c1.C=CC(=O)OCC(CC)CCCCC(CC)COc1ccc2cc(-c3ccc(CCCCC)cc3)c(=O)oc2c1.C=CC(=O)OCCc1ccc2cc(-c3ccc(CCCCC)cc3)c(=O)oc2c1.C=CC(=O)OCOc1ccc2cc(-c3ccc(CCCCC)cc3C)c(=O)oc2c1.C=CC(=O)OCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)c(=O)oc2c1.C=CC(=O)OCOc1ccc2cc(-c3ccc(SCCCC)cc3)c(=O)oc2c1.C=CC(=O)OCOc1ccc2cc(-c3ccccc3)c(=O)oc2c1.C=CC(=O)OCOc1ccc2cc(-c3ccccc3C(F)(F)C(F)(F)F)c(=O)oc2c1.C=CC(=O)OCOc1ccc2cc(-c3ccccc3C(F)(F)F)c(=O)oc2c1 |
| InChI | InChI=1S/C35H46O5.C28H32O5.C26H28O5.C25H26O5.C25H26O4.C23H22O5S.C21H13F5O5.C20H13F3O5.C19H14O5/c1-5-9-10-15-28-16-18-29(19-17-28)32-22-30-20-21-31(23-33(30)40-35(32)37)38-24-26(6-2)13-11-12-14-27(7-3)25-39-34(36)8-4;1-5-7-8-10-20(6-2)21-11-9-12-22(15-21)25-16-23-13-14-24(17-26(23)33-28(25)30)31-18-32-27(29)19(3)4;1-4-7-8-9-18-10-13-22(19(5-2)14-18)23-15-20-11-12-21(16-24(20)31-26(23)28)29-17-30-25(27)6-3;1-4-6-7-8-18-9-12-21(17(3)13-18)22-14-19-10-11-20(15-23(19)30-25(22)27)28-16-29-24(26)5-2;1-3-5-6-7-18-8-11-20(12-9-18)22-17-21-13-10-19(14-15-28-24(26)4-2)16-23(21)29-25(22)27;1-3-5-12-29-19-10-7-16(8-11-19)20-13-17-6-9-18(14-21(17)28-23(20)25)26-15-27-22(24)4-2;1-2-18(27)30-11-29-13-8-7-12-9-15(19(28)31-17(12)10-13)14-5-3-4-6-16(14)20(22,23)21(24,25)26;1-2-18(24)27-11-26-13-8-7-12-9-15(19(25)28-17(12)10-13)14-5-3-4-6-16(14)20(21,22)23;1-2-18(20)23-12-22-15-9-8-14-10-16(13-6-4-3-5-7-13)19(21)24-17(14)11-15/h8,16-23,26-27H,4-7,9-15,24-25H2,1-3H3;9,11-17,20H,3,5-8,10,18H2,1-2,4H3;6,10-16H,3-5,7-9,17H2,1-2H3;5,9-15H,2,4,6-8,16H2,1,3H3;4,8-13,16-17H,2-3,5-7,14-15H2,1H3;4,6-11,13-14H,2-3,5,12,15H2,1H3;2-10H,1,11H2;2-10H,1,11H2;2-11H,1,12H2 |
| InChIKey | WSTGSAYQCMLUPP-UHFFFAOYSA-N |
| XLogP | 51.42 |
| TPSA | 582.43 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 82 |
| Heavy Atoms | 275 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3776.21 |
| LogP ≤ 5 | 51.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 45 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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