C296H289Cl2N5O75S — CID 172984349
[4-[[2,5-dichloro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]iminomethyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-(4-prop-2-enoxybenzoyl)oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(2-methylprop-2-enoylamino)benzoate;[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate;[3-methyl-4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 172984349) has the molecular formula C296H289Cl2N5O75S and a molecular weight of 5219.50 g/mol. Its IUPAC name is [4-[[2,5-dichloro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]iminomethyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-(4-prop-2-enoxybenzoyl)oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(2-methylprop-2-enoylamino)benzoate;[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate;[3-methyl-4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.
| Compound Name | [4-[[2,5-dichloro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]iminomethyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-(4-prop-2-enoxybenzoyl)oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(2-methylprop-2-enoylamino)benzoate;[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate;[3-methyl-4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate |
|---|---|
| PubChem CID | 172984349 |
| Molecular Formula | C296H289Cl2N5O75S |
| Molecular Weight | 5219.50 g/mol |
| Exact Mass | 5214.81 |
| IUPAC Name | [4-[[2,5-dichloro-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]iminomethyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-(4-prop-2-enoxybenzoyl)oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(2-methylprop-2-enoylamino)benzoate;[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate;[3-methyl-4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate |
| SMILES | C=CC(=O)Nc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)cc2C)cc1.C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(OC(=O)/C=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(C)c2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(/C(CC)=N/N=C(\CC)c3ccc(OC(=O)c4ccc(OCCCCOC(=O)C=C)cc4)cc3)cc2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(/C=N/c3cc(Cl)c(OC(=O)c4ccc(OCCCCOC(=O)C=C)cc4)cc3Cl)cc2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OCCCCOC(=O)C=C)cc4)cc3C)cc2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(NC(=O)C(=C)C)cc3)c(C)c2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(SC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)cc2)cc1.C=CCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)cc2C)cc1 |
| InChI | InChI=1S/C46H48N2O10.C42H40O12.C41H37Cl2NO10.C39H40O10.C34H34O9S.C32H31NO8.C31H29NO8.C31H30O8/c1-5-41(33-13-25-39(26-14-33)57-45(51)35-17-21-37(22-18-35)53-29-9-11-31-55-43(49)7-3)47-48-42(6-2)34-15-27-40(28-16-34)58-46(52)36-19-23-38(24-20-36)54-30-10-12-32-56-44(50)8-4;1-4-38(43)50-26-8-6-24-48-33-16-10-30(11-17-33)40(45)52-35-20-14-32(15-21-35)42(47)54-37-23-22-36(28-29(37)3)53-41(46)31-12-18-34(19-13-31)49-25-7-9-27-51-39(44)5-2;1-3-38(45)51-23-7-5-21-49-31-17-11-29(12-18-31)40(47)53-33-15-9-28(10-16-33)27-44-36-25-35(43)37(26-34(36)42)54-41(48)30-13-19-32(20-14-30)50-22-6-8-24-52-39(46)4-2;1-4-36(40)46-26-8-6-24-44-32-16-10-30(11-17-32)14-22-38(42)48-34-20-21-35(29(3)28-34)49-39(43)23-15-31-12-18-33(19-13-31)45-25-7-9-27-47-37(41)5-2;1-3-31(35)41-23-7-5-21-39-27-13-9-25(10-14-27)33(37)43-29-17-19-30(20-18-29)44-34(38)26-11-15-28(16-12-26)40-22-6-8-24-42-32(36)4-2;1-5-29(34)39-19-7-6-18-38-26-14-10-24(11-15-26)31(36)40-27-16-17-28(22(4)20-27)41-32(37)23-8-12-25(13-9-23)33-30(35)21(2)3;1-4-28(33)32-24-12-8-22(9-13-24)31(36)40-27-17-16-26(20-21(27)3)39-30(35)23-10-14-25(15-11-23)37-18-6-7-19-38-29(34)5-2;1-4-18-35-25-12-10-24(11-13-25)31(34)39-28-17-16-27(21-22(28)3)38-30(33)23-8-14-26(15-9-23)36-19-6-7-20-37-29(32)5-2/h7-8,13-28H,3-6,9-12,29-32H2,1-2H3;4-5,10-23,28H,1-2,6-9,24-27H2,3H3;3-4,9-20,25-27H,1-2,5-8,21-24H2;4-5,10-23,28H,1-2,6-9,24-27H2,3H3;3-4,9-20H,1-2,5-8,21-24H2;5,8-17,20H,1-2,6-7,18-19H2,3-4H3,(H,33,35);4-5,8-17,20H,1-2,6-7,18-19H2,3H3,(H,32,33);4-5,8-17,21H,1-2,6-7,18-20H2,3H3/b47-41+,48-42+;;44-27+;22-14+,23-15+;;;; |
| InChIKey | DNSCBPFHCUVJNL-HDJRIULGSA-N |
| XLogP | 56.10 |
| TPSA | 1004.27 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 79 |
| Rotatable Bonds | 141 |
| Heavy Atoms | 379 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5219.50 |
| LogP ≤ 5 | 56.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 79 |