C193H218O44 — CID 162074025
ethane;[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-butylbenzoate;[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-ethoxybenzoate;[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-ethylbenzoate;[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-methoxybenzoate;[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-methylbenzoate;[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-propylbenzoate (PubChem CID 162074025) has the molecular formula C193H218O44 and a molecular weight of 3241.82 g/mol. Its IUPAC name is ethane;[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-butylbenzoate;[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-ethoxybenzoate;[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-ethylbenzoate;[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-methoxybenzoate;[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-methylbenzoate;[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-propylbenzoate.
| Compound Name | ethane;[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-butylbenzoate;[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-ethoxybenzoate;[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-ethylbenzoate;[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-methoxybenzoate;[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-methylbenzoate;[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-propylbenzoate |
|---|---|
| PubChem CID | 162074025 |
| Molecular Formula | C193H218O44 |
| Molecular Weight | 3241.82 g/mol |
| Exact Mass | 3239.48 |
| IUPAC Name | ethane;[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-butylbenzoate;[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-ethoxybenzoate;[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-ethylbenzoate;[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-methoxybenzoate;[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-methylbenzoate;[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl] 4-propylbenzoate |
| SMILES | C=CC(=O)OCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1.C=CC(=O)OCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CC)cc3)cc2)cc1.C=CC(=O)OCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CCC)cc3)cc2)cc1.C=CC(=O)OCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CCCC)cc3)cc2)cc1.C=CC(=O)OCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1.C=CC(=O)OCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC)cc3)cc2)cc1.CC.CC.CC.CC.CC.CC |
| InChI | InChI=1S/C32H34O7.C31H32O7.C30H30O8.C30H30O7.C29H28O8.C29H28O7.6C2H6/c1-3-5-9-24-10-12-25(13-11-24)31(34)38-28-18-20-29(21-19-28)39-32(35)26-14-16-27(17-15-26)36-22-7-6-8-23-37-30(33)4-2;1-3-8-23-9-11-24(12-10-23)30(33)37-27-17-19-28(20-18-27)38-31(34)25-13-15-26(16-14-25)35-21-6-5-7-22-36-29(32)4-2;1-3-28(31)36-21-7-5-6-20-35-25-14-10-23(11-15-25)30(33)38-27-18-16-26(17-19-27)37-29(32)22-8-12-24(13-9-22)34-4-2;1-3-22-8-10-23(11-9-22)29(32)36-26-16-18-27(19-17-26)37-30(33)24-12-14-25(15-13-24)34-20-6-5-7-21-35-28(31)4-2;1-3-27(30)35-20-6-4-5-19-34-24-13-9-22(10-14-24)29(32)37-26-17-15-25(16-18-26)36-28(31)21-7-11-23(33-2)12-8-21;1-3-27(30)34-20-6-4-5-19-33-24-13-11-23(12-14-24)29(32)36-26-17-15-25(16-18-26)35-28(31)22-9-7-21(2)8-10-22;6*1-2/h4,10-21H,2-3,5-9,22-23H2,1H3;4,9-20H,2-3,5-8,21-22H2,1H3;3,8-19H,1,4-7,20-21H2,2H3;4,8-19H,2-3,5-7,20-21H2,1H3;3,7-18H,1,4-6,19-20H2,2H3;3,7-18H,1,4-6,19-20H2,2H3;6*1-2H3 |
| InChIKey | ZBLVSFKCVZEPJW-UHFFFAOYSA-N |
| XLogP | 42.15 |
| TPSA | 547.24 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 81 |
| Heavy Atoms | 237 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3241.82 |
| LogP ≤ 5 | 42.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 44 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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