C218H225Cl5F3N7O28 — CID 158107046
bis(4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-(2-chloro-4-methylphenyl)-7-hydroxychromen-2-one);4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-(2-chloro-5-methylphenyl)-7-hydroxychromen-2-one;4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-(2,6-dichloro-4-methylphenyl)-7-hydroxychromen-2-one;bis(4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-(4-methylphenyl)chromen-2-one);4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one (PubChem CID 158107046) has the molecular formula C218H225Cl5F3N7O28 and a molecular weight of 3625.48 g/mol. Its IUPAC name is bis(4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-(2-chloro-4-methylphenyl)-7-hydroxychromen-2-one);4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-(2-chloro-5-methylphenyl)-7-hydroxychromen-2-one;4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-(2,6-dichloro-4-methylphenyl)-7-hydroxychromen-2-one;bis(4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-(4-methylphenyl)chromen-2-one);4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one.
| Compound Name | bis(4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-(2-chloro-4-methylphenyl)-7-hydroxychromen-2-one);4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-(2-chloro-5-methylphenyl)-7-hydroxychromen-2-one;4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-(2,6-dichloro-4-methylphenyl)-7-hydroxychromen-2-one;bis(4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-(4-methylphenyl)chromen-2-one);4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one |
|---|---|
| PubChem CID | 158107046 |
| Molecular Formula | C218H225Cl5F3N7O28 |
| Molecular Weight | 3625.48 g/mol |
| Exact Mass | 3620.48 |
| IUPAC Name | bis(4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-(2-chloro-4-methylphenyl)-7-hydroxychromen-2-one);4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-(2-chloro-5-methylphenyl)-7-hydroxychromen-2-one;4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-3-(2,6-dichloro-4-methylphenyl)-7-hydroxychromen-2-one;bis(4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-(4-methylphenyl)chromen-2-one);4-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-7-hydroxy-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one |
| SMILES | Cc1cc(Cl)c(-c2c(Cc3ccc(OCCN4CCCCCC4)cc3)c3ccc(O)cc3oc2=O)c(Cl)c1.Cc1ccc(-c2c(Cc3ccc(OCCN4CCCCCC4)cc3)c3ccc(O)cc3oc2=O)c(C(F)(F)F)c1.Cc1ccc(-c2c(Cc3ccc(OCCN4CCCCCC4)cc3)c3ccc(O)cc3oc2=O)c(Cl)c1.Cc1ccc(-c2c(Cc3ccc(OCCN4CCCCCC4)cc3)c3ccc(O)cc3oc2=O)c(Cl)c1.Cc1ccc(-c2c(Cc3ccc(OCCN4CCCCCC4)cc3)c3ccc(O)cc3oc2=O)cc1.Cc1ccc(-c2c(Cc3ccc(OCCN4CCCCCC4)cc3)c3ccc(O)cc3oc2=O)cc1.Cc1ccc(Cl)c(-c2c(Cc3ccc(OCCN4CCCCCC4)cc3)c3ccc(O)cc3oc2=O)c1 |
| InChI | InChI=1S/C32H32F3NO4.C31H31Cl2NO4.3C31H32ClNO4.2C31H33NO4/c1-21-6-12-26(28(18-21)32(33,34)35)30-27(25-13-9-23(37)20-29(25)40-31(30)38)19-22-7-10-24(11-8-22)39-17-16-36-14-4-2-3-5-15-36;1-20-16-26(32)30(27(33)17-20)29-25(24-11-8-22(35)19-28(24)38-31(29)36)18-21-6-9-23(10-7-21)37-15-14-34-12-4-2-3-5-13-34;1-21-6-13-28(32)27(18-21)30-26(25-12-9-23(34)20-29(25)37-31(30)35)19-22-7-10-24(11-8-22)36-17-16-33-14-4-2-3-5-15-33;2*1-21-6-12-26(28(32)18-21)30-27(25-13-9-23(34)20-29(25)37-31(30)35)19-22-7-10-24(11-8-22)36-17-16-33-14-4-2-3-5-15-33;2*1-22-6-10-24(11-7-22)30-28(27-15-12-25(33)21-29(27)36-31(30)34)20-23-8-13-26(14-9-23)35-19-18-32-16-4-2-3-5-17-32/h6-13,18,20,37H,2-5,14-17,19H2,1H3;6-11,16-17,19,35H,2-5,12-15,18H2,1H3;3*6-13,18,20,34H,2-5,14-17,19H2,1H3;2*6-15,21,33H,2-5,16-20H2,1H3 |
| InChIKey | FPYRYVSWZUHEGP-UHFFFAOYSA-N |
| XLogP | 48.52 |
| TPSA | 440.37 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 49 |
| Heavy Atoms | 261 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3625.48 |
| LogP ≤ 5 | 48.52 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': 'cumarine', 'substructure': 'N/A'} |
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