C167H188N4O39 — CID 158323684
bis([4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate);methyl 4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate;[4-[2-methyl-4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenoxy]carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;[2-methyl-4-[(4-propylphenyl)diazenyl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate (PubChem CID 158323684) has the molecular formula C167H188N4O39 and a molecular weight of 2875.33 g/mol. Its IUPAC name is bis([4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate);methyl 4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate;[4-[2-methyl-4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenoxy]carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;[2-methyl-4-[(4-propylphenyl)diazenyl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate.
| Compound Name | bis([4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate);methyl 4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate;[4-[2-methyl-4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenoxy]carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;[2-methyl-4-[(4-propylphenyl)diazenyl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate |
|---|---|
| PubChem CID | 158323684 |
| Molecular Formula | C167H188N4O39 |
| Molecular Weight | 2875.33 g/mol |
| Exact Mass | 2873.29 |
| IUPAC Name | bis([4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate);methyl 4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate;[4-[2-methyl-4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenoxy]carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;[2-methyl-4-[(4-propylphenyl)diazenyl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate |
| SMILES | C=CC(=O)OCCc1ccc(/N=N/c2ccc(OC(=O)c3ccc(OC(=O)c4ccc(OCCCCOC(=O)C(C)CC)cc4)cc3)c(C)c2)cc1.CCC(C)C(=O)OCCOCCOCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OC)cc3)cc2)cc1.CCC(C)C(=O)OCCOCCOCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC)cc3)cc2)cc1.CCC(C)C(=O)OCCOCCOCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC)cc3)cc2)cc1.CCCc1ccc(/N=N/c2ccc(OC(=O)c3ccc(OCCCCOC(=O)C(C)CC)cc3)c(C)c2)cc1 |
| InChI | InChI=1S/C41H42N2O9.C32H38N2O5.C32H36O9.2C31H36O8/c1-5-28(3)39(45)50-25-8-7-24-48-35-18-11-31(12-19-35)40(46)51-36-20-13-32(14-21-36)41(47)52-37-22-17-34(27-29(37)4)43-42-33-15-9-30(10-16-33)23-26-49-38(44)6-2;1-5-9-25-10-14-27(15-11-25)33-34-28-16-19-30(24(4)22-28)39-32(36)26-12-17-29(18-13-26)37-20-7-8-21-38-31(35)23(3)6-2;1-4-23(2)30(33)40-22-20-38-18-17-37-19-21-39-28-13-11-27(12-14-28)32(35)41-29-15-9-25(10-16-29)24-5-7-26(8-6-24)31(34)36-3;2*1-4-23(2)30(32)38-22-20-36-18-17-35-19-21-37-28-13-9-26(10-14-28)31(33)39-29-15-7-25(8-16-29)24-5-11-27(34-3)12-6-24/h6,9-22,27-28H,2,5,7-8,23-26H2,1,3-4H3;10-19,22-23H,5-9,20-21H2,1-4H3;5-16,23H,4,17-22H2,1-3H3;2*5-16,23H,4,17-22H2,1-3H3/b43-42+;34-33+;;; |
| InChIKey | GPDNNUGVNDEKKE-AZIZHKCKSA-N |
| XLogP | 33.73 |
| TPSA | 511.33 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 80 |
| Heavy Atoms | 210 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2875.33 |
| LogP ≤ 5 | 33.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 43 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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