C187H206O50 — CID 157170945
methoxymethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-butylbenzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-ethoxybenzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-ethylbenzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-methoxybenzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-methylbenzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-propylbenzoate (PubChem CID 157170945) has the molecular formula C187H206O50 and a molecular weight of 3253.65 g/mol. Its IUPAC name is methoxymethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-butylbenzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-ethoxybenzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-ethylbenzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-methoxybenzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-methylbenzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-propylbenzoate.
| Compound Name | methoxymethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-butylbenzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-ethoxybenzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-ethylbenzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-methoxybenzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-methylbenzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-propylbenzoate |
|---|---|
| PubChem CID | 157170945 |
| Molecular Formula | C187H206O50 |
| Molecular Weight | 3253.65 g/mol |
| Exact Mass | 3251.36 |
| IUPAC Name | methoxymethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-butylbenzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-ethoxybenzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-ethylbenzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-methoxybenzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-methylbenzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-propylbenzoate |
| SMILES | C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CC)cc3)cc2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CCC)cc3)cc2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CCCC)cc3)cc2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1.C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC)cc3)cc2)cc1.COC.COC.COC.COC.COC.COC |
| InChI | InChI=1S/C31H32O7.C30H30O7.C29H28O8.C29H28O7.C28H26O8.C28H26O7.6C2H6O/c1-3-5-8-23-9-11-24(12-10-23)30(33)37-27-17-19-28(20-18-27)38-31(34)25-13-15-26(16-14-25)35-21-6-7-22-36-29(32)4-2;1-3-7-22-8-10-23(11-9-22)29(32)36-26-16-18-27(19-17-26)37-30(33)24-12-14-25(15-13-24)34-20-5-6-21-35-28(31)4-2;1-3-27(30)35-20-6-5-19-34-24-13-9-22(10-14-24)29(32)37-26-17-15-25(16-18-26)36-28(31)21-7-11-23(12-8-21)33-4-2;1-3-21-7-9-22(10-8-21)28(31)35-25-15-17-26(18-16-25)36-29(32)23-11-13-24(14-12-23)33-19-5-6-20-34-27(30)4-2;1-3-26(29)34-19-5-4-18-33-23-12-8-21(9-13-23)28(31)36-25-16-14-24(15-17-25)35-27(30)20-6-10-22(32-2)11-7-20;1-3-26(29)33-19-5-4-18-32-23-12-10-22(11-13-23)28(31)35-25-16-14-24(15-17-25)34-27(30)21-8-6-20(2)7-9-21;6*1-3-2/h4,9-20H,2-3,5-8,21-22H2,1H3;4,8-19H,2-3,5-7,20-21H2,1H3;3,7-18H,1,4-6,19-20H2,2H3;4,7-18H,2-3,5-6,19-20H2,1H3;3,6-17H,1,4-5,18-19H2,2H3;3,6-17H,1,4-5,18-19H2,2H3;6*1-2H3 |
| InChIKey | ANLMRGIAPNNLIA-UHFFFAOYSA-N |
| XLogP | 35.23 |
| TPSA | 602.62 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 50 |
| Rotatable Bonds | 75 |
| Heavy Atoms | 237 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3253.65 |
| LogP ≤ 5 | 35.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 50 |
| 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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