C147H150BrClN4O34 — CID 160748098
[3-bromo-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-chloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;methyl 2-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]-5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate (PubChem CID 160748098) has the molecular formula C147H150BrClN4O34 and a molecular weight of 2632.17 g/mol. Its IUPAC name is [3-bromo-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-chloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;methyl 2-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]-5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate.
| Compound Name | [3-bromo-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-chloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;methyl 2-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]-5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate |
|---|---|
| PubChem CID | 160748098 |
| Molecular Formula | C147H150BrClN4O34 |
| Molecular Weight | 2632.17 g/mol |
| Exact Mass | 2628.90 |
| IUPAC Name | [3-bromo-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-chloro-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]phenyl] (E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate;methyl 2-[[4-(4-prop-2-enoyloxybutoxy)phenyl]methylideneamino]-5-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxybenzoate |
| SMILES | C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(/N=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(Br)c2)cc1.C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(/N=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(C(=O)OC)c2)cc1.C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(/N=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(C)c2)cc1.C=CC(=O)OCCCCOc1ccc(/C=C/C(=O)Oc2ccc(/N=C/c3ccc(OCCCCOC(=O)C=C)cc3)c(Cl)c2)cc1 |
| InChI | InChI=1S/C38H39NO10.C37H39NO8.C36H36BrNO8.C36H36ClNO8/c1-4-35(40)47-24-8-6-22-45-30-15-10-28(11-16-30)14-21-37(42)49-32-19-20-34(33(26-32)38(43)44-3)39-27-29-12-17-31(18-13-29)46-23-7-9-25-48-36(41)5-2;1-4-35(39)44-24-8-6-22-42-31-15-10-29(11-16-31)14-21-37(41)46-33-19-20-34(28(3)26-33)38-27-30-12-17-32(18-13-30)43-23-7-9-25-45-36(40)5-2;2*1-3-34(39)44-23-7-5-21-42-29-14-9-27(10-15-29)13-20-36(41)46-31-18-19-33(32(37)25-31)38-26-28-11-16-30(17-12-28)43-22-6-8-24-45-35(40)4-2/h4-5,10-21,26-27H,1-2,6-9,22-25H2,3H3;4-5,10-21,26-27H,1-2,6-9,22-25H2,3H3;2*3-4,9-20,25-26H,1-2,5-8,21-24H2/b21-14+,39-27+;21-14+,38-27+;2*20-13+,38-26+ |
| InChIKey | RWLLHWSALXXQAO-LCSNNDCMSA-N |
| XLogP | 28.84 |
| TPSA | 465.18 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 77 |
| Heavy Atoms | 187 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2632.17 |
| LogP ≤ 5 | 28.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 38 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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