C303H311N7O76S2 — CID 172929667
[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[[(E)-3-[4-[4-(1-hydroxyprop-2-enoxy)butoxy]phenyl]prop-2-enoyl]amino]-3-methylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)benzoyl]amino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]iminomethyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)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;[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylphenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate (PubChem CID 172929667) has the molecular formula C303H311N7O76S2 and a molecular weight of 5330.93 g/mol. Its IUPAC name is [4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[[(E)-3-[4-[4-(1-hydroxyprop-2-enoxy)butoxy]phenyl]prop-2-enoyl]amino]-3-methylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)benzoyl]amino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]iminomethyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)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;[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylphenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate.
| Compound Name | [4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[[(E)-3-[4-[4-(1-hydroxyprop-2-enoxy)butoxy]phenyl]prop-2-enoyl]amino]-3-methylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)benzoyl]amino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]iminomethyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)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;[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylphenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate |
|---|---|
| PubChem CID | 172929667 |
| Molecular Formula | C303H311N7O76S2 |
| Molecular Weight | 5330.93 g/mol |
| Exact Mass | 5327.01 |
| IUPAC Name | [4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[[(E)-3-[4-[4-(1-hydroxyprop-2-enoxy)butoxy]phenyl]prop-2-enoyl]amino]-3-methylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)benzoyl]amino]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]iminomethyl]phenyl] 4-(4-prop-2-enoyloxybutoxy)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;[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]sulfanylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]sulfanylphenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate |
| SMILES | 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=C/C(=O)Oc2ccc(SC(=O)/C=C/c3ccc(OCCCCOC(=O)C=C)cc3)cc2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Nc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)cc2C)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/c3ccc(OC(=O)c4ccc(OCCCCOC(=O)C=C)cc4)c(C)c3)cc2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(NC(=O)/C=C/c3ccc(OCCCCOC(O)C=C)cc3)c(C)c2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)nn2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(SC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)cc2)cc1 |
| InChI | InChI=1S/C46H48N2O10.C42H41NO10.C39H40O10.C38H38O9S.C37H41NO9.C35H37NO9.C34H34O9S.C32H32N2O10/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;1-4-39(44)50-26-8-6-24-48-35-19-12-32(13-20-35)41(46)52-37-17-10-31(11-18-37)29-43-34-16-23-38(30(3)28-34)53-42(47)33-14-21-36(22-15-33)49-25-7-9-27-51-40(45)5-2;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;1-3-35(39)45-27-7-5-25-43-31-15-9-29(10-16-31)13-23-37(41)47-33-19-21-34(22-20-33)48-38(42)24-14-30-11-17-32(18-12-30)44-26-6-8-28-46-36(40)4-2;1-4-35(40)45-24-8-6-22-43-30-15-10-28(11-16-30)12-21-34(39)38-33-20-19-32(26-27(33)3)47-37(42)29-13-17-31(18-14-29)44-23-7-9-25-46-36(41)5-2;1-4-32(37)43-22-8-6-20-41-28-14-10-26(11-15-28)34(39)36-31-19-18-30(24-25(31)3)45-35(40)27-12-16-29(17-13-27)42-21-7-9-23-44-33(38)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;1-3-29(35)41-21-7-5-19-39-25-13-9-23(10-14-25)31(37)43-27-17-18-28(34-33-27)44-32(38)24-11-15-26(16-12-24)40-20-6-8-22-42-30(36)4-2/h7-8,13-28H,3-6,9-12,29-32H2,1-2H3;4-5,10-23,28-29H,1-2,6-9,24-27H2,3H3;4-5,10-23,28H,1-2,6-9,24-27H2,3H3;3-4,9-24H,1-2,5-8,25-28H2;4-5,10-21,26,35,40H,1-2,6-9,22-25H2,3H3,(H,38,39);4-5,10-19,24H,1-2,6-9,20-23H2,3H3,(H,36,39);3-4,9-20H,1-2,5-8,21-24H2;3-4,9-18H,1-2,5-8,19-22H2/b47-41+,48-42+;43-29+;22-14+,23-15+;23-13+,24-14+;21-12+;;; |
| InChIKey | CLQNXKXYHYRWAK-UIVYJMFRSA-N |
| XLogP | 55.28 |
| TPSA | 1042.44 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 83 |
| Rotatable Bonds | 157 |
| Heavy Atoms | 388 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5330.93 |
| LogP ≤ 5 | 55.28 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 83 |