C316H302Cl2N8O67S2 — CID 172964712
[2,5-dichloro-4-[[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]methylideneamino]phenyl] 4-ethylbenzoate;ethane;[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-ethylbenzoate;methyl 2-(4-ethylbenzoyl)oxy-5-[(E)-[(E)-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)benzoyl]amino]phenyl] 4-ethylbenzoate;[2-methyl-4-[[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]methylideneamino]phenyl] 4-ethylbenzoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]amino]phenyl] 4-ethylbenzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]sulfanylphenyl] 4-phenylbenzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanylphenyl] 4-butylbenzoate;[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-phenylbenzoate (PubChem CID 172964712) has the molecular formula C316H302Cl2N8O67S2 and a molecular weight of 5418.92 g/mol. Its IUPAC name is [2,5-dichloro-4-[[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]methylideneamino]phenyl] 4-ethylbenzoate;ethane;[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-ethylbenzoate;methyl 2-(4-ethylbenzoyl)oxy-5-[(E)-[(E)-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)benzoyl]amino]phenyl] 4-ethylbenzoate;[2-methyl-4-[[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]methylideneamino]phenyl] 4-ethylbenzoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]amino]phenyl] 4-ethylbenzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]sulfanylphenyl] 4-phenylbenzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanylphenyl] 4-butylbenzoate;[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-phenylbenzoate.
| Compound Name | [2,5-dichloro-4-[[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]methylideneamino]phenyl] 4-ethylbenzoate;ethane;[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-ethylbenzoate;methyl 2-(4-ethylbenzoyl)oxy-5-[(E)-[(E)-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)benzoyl]amino]phenyl] 4-ethylbenzoate;[2-methyl-4-[[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]methylideneamino]phenyl] 4-ethylbenzoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]amino]phenyl] 4-ethylbenzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]sulfanylphenyl] 4-phenylbenzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanylphenyl] 4-butylbenzoate;[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-phenylbenzoate |
|---|---|
| PubChem CID | 172964712 |
| Molecular Formula | C316H302Cl2N8O67S2 |
| Molecular Weight | 5418.92 g/mol |
| Exact Mass | 5413.93 |
| IUPAC Name | [2,5-dichloro-4-[[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]methylideneamino]phenyl] 4-ethylbenzoate;ethane;[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-ethylbenzoate;methyl 2-(4-ethylbenzoyl)oxy-5-[(E)-[(E)-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)benzoyl]amino]phenyl] 4-ethylbenzoate;[2-methyl-4-[[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]methylideneamino]phenyl] 4-ethylbenzoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]amino]phenyl] 4-ethylbenzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]sulfanylphenyl] 4-phenylbenzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanylphenyl] 4-butylbenzoate;[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-phenylbenzoate |
| SMILES | C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Nc2ccc(OC(=O)c3ccc(CC)cc3)cc2C)cc1.C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(-c4ccccc4)cc3)cc2)cc1.C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Sc2ccc(OC(=O)c3ccc(-c4ccccc4)cc3)cc2C)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Nc2ccc(OC(=O)c3ccc(CC)cc3)cc2C)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(/C(CC)=N/N=C(\CC)c3ccc(OC(=O)c4ccc(CC)cc4)cc3)cc2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(/C=N/N=C/c3ccc(OC(=O)c4ccc(CC)cc4)c(C(=O)OC)c3)cc2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3cc(Cl)c(OC(=O)c4ccc(CC)cc4)cc3Cl)cc2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(OC(=O)c4ccc(CC)cc4)c(C)c3)cc2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Sc2ccc(OC(=O)c3ccc(CCCC)cc3)cc2)cc1.CC |
| InChI | InChI=1S/C41H42N2O7.C39H36N2O9.C37H35NO7.C36H31Cl2NO7.C35H30O8S.C34H28O9.C31H31NO8.C31H32O6S.C30H31NO6.C2H6/c1-5-29-11-13-32(14-12-29)40(45)49-35-23-15-30(16-24-35)37(6-2)42-43-38(7-3)31-17-25-36(26-18-31)50-41(46)33-19-21-34(22-20-33)47-27-9-10-28-48-39(44)8-4;1-4-27-8-13-30(14-9-27)38(44)50-35-21-12-29(24-34(35)39(45)46-3)26-41-40-25-28-10-17-33(18-11-28)49-37(43)31-15-19-32(20-16-31)47-22-6-7-23-48-36(42)5-2;1-4-27-8-12-29(13-9-27)37(41)45-34-21-16-31(24-26(34)3)38-25-28-10-17-33(18-11-28)44-36(40)30-14-19-32(20-15-30)42-22-6-7-23-43-35(39)5-2;1-3-24-7-11-26(12-8-24)36(42)46-33-22-30(37)32(21-31(33)38)39-23-25-9-15-29(16-10-25)45-35(41)27-13-17-28(18-14-27)43-19-5-6-20-44-34(40)4-2;1-3-32(36)40-21-7-8-22-41-35(39)43-29-17-15-28(16-18-29)34(38)44-31-20-19-30(23-24(31)2)42-33(37)27-13-11-26(12-14-27)25-9-5-4-6-10-25;1-2-31(35)39-22-6-7-23-40-34(38)43-30-16-14-27(15-17-30)33(37)42-29-20-18-28(19-21-29)41-32(36)26-12-10-25(11-13-26)24-8-4-3-5-9-24;1-4-22-8-10-24(11-9-22)30(35)39-26-16-17-27(21(3)20-26)32-29(34)23-12-14-25(15-13-23)40-31(36)38-19-7-6-18-37-28(33)5-2;1-3-5-8-23-9-11-24(12-10-23)30(33)37-27-17-19-28(20-18-27)38-31(34)25-13-15-26(16-14-25)35-21-6-7-22-36-29(32)4-2;1-4-22-8-10-24(11-9-22)30(34)37-26-16-17-27(21(3)20-26)31-29(33)23-12-14-25(15-13-23)35-18-6-7-19-36-28(32)5-2;1-2/h8,11-26H,4-7,9-10,27-28H2,1-3H3;5,8-21,24-26H,2,4,6-7,22-23H2,1,3H3;5,8-21,24-25H,2,4,6-7,22-23H2,1,3H3;4,7-18,21-23H,2-3,5-6,19-20H2,1H3;3-6,9-20,23H,1,7-8,21-22H2,2H3;2-5,8-21H,1,6-7,22-23H2;5,8-17,20H,2,4,6-7,18-19H2,1,3H3,(H,32,34);4,9-20H,2-3,5-8,21-22H2,1H3;5,8-17,20H,2,4,6-7,18-19H2,1,3H3,(H,31,33);1-2H3/b42-37+,43-38+;40-25+,41-26+;38-25+;39-23+;;;;;; |
| InChIKey | HRCPLIAVWAUZFY-VYFVMZJVSA-N |
| XLogP | 66.39 |
| TPSA | 959.67 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 75 |
| Rotatable Bonds | 123 |
| Heavy Atoms | 395 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5418.92 |
| LogP ≤ 5 | 66.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 75 |