1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate
C81H98O18 — CID 159905364
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate
SMILESCOC(C)COc1ccc(C(C)(C)c2ccc(OCC(C)OC(=O)CC(C)=O)cc2)cc1.COC(C)COc1ccc(C(C)(C)c2ccc(OCC(C)OC(=O)c3ccc(C(=O)OC(C)COc4ccc(C(C)(C)c5ccc(OCC(C)OC(=O)CC(C)=O)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C55H64O12.C26H34O6/c1-36(56)31-51(57)65-38(3)33-62-48-25-17-44(18-26-48)55(8,9)46-21-29-50(30-22-46)64-35-40(5)67-53(59)42-13-11-41(12-14-42)52(58)66-39(4)34-63-49-27-19-45(20-28-49)54(6,7)43-15-23-47(24-16-43)61-32-37(2)60-10;1-18(27)15-25(28)32-20(3)17-31-24-13-9-22(10-14-24)26(4,5)21-7-11-23(12-8-21)30-16-19(2)29-6/h11-30,37-40H,31-35H2,1-10H3;7-14,19-20H,15-17H2,1-6H3
InChIKeyNWMSPBUGUGMKQP-UHFFFAOYSA-N
MW1359.66 g/mol
LogP15.01
Rot. Bonds36
About 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate
1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate (PubChem CID 159905364) has the molecular formula C81H98O18 and a molecular weight of 1359.66 g/mol. Its IUPAC name is 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate.
Molecular Properties
| Compound Name | 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate |
|---|---|
| PubChem CID | 159905364 |
| Molecular Formula | C81H98O18 |
| Molecular Weight | 1359.66 g/mol |
| Exact Mass | 1358.68 |
| IUPAC Name | 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate |
| SMILES | COC(C)COc1ccc(C(C)(C)c2ccc(OCC(C)OC(=O)CC(C)=O)cc2)cc1.COC(C)COc1ccc(C(C)(C)c2ccc(OCC(C)OC(=O)c3ccc(C(=O)OC(C)COc4ccc(C(C)(C)c5ccc(OCC(C)OC(=O)CC(C)=O)cc5)cc4)cc3)cc2)cc1 |
| InChI | InChI=1S/C55H64O12.C26H34O6/c1-36(56)31-51(57)65-38(3)33-62-48-25-17-44(18-26-48)55(8,9)46-21-29-50(30-22-46)64-35-40(5)67-53(59)42-13-11-41(12-14-42)52(58)66-39(4)34-63-49-27-19-45(20-28-49)54(6,7)43-15-23-47(24-16-43)61-32-37(2)60-10;1-18(27)15-25(28)32-20(3)17-31-24-13-9-22(10-14-24)26(4,5)21-7-11-23(12-8-21)30-16-19(2)29-6/h11-30,37-40H,31-35H2,1-10H3;7-14,19-20H,15-17H2,1-6H3 |
| InChIKey | NWMSPBUGUGMKQP-UHFFFAOYSA-N |
| XLogP | 15.01 |
| TPSA | 213.18 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 99 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1359.66 |
| LogP ≤ 5 | 15.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate?
The IUPAC name of 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate (CID 159905364) is 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate?
The canonical SMILES for 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate is COC(C)COc1ccc(C(C)(C)c2ccc(OCC(C)OC(=O)CC(C)=O)cc2)cc1.COC(C)COc1ccc(C(C)(C)c2ccc(OCC(C)OC(=O)c3ccc(C(=O)OC(C)COc4ccc(C(C)(C)c5ccc(OCC(C)OC(=O)CC(C)=O)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate?
The InChIKey is NWMSPBUGUGMKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H64O12.C26H34O6/c1-36(56)31-51(57)65-38(3)33-62-48-25-17-44(18-26-48)55(8,9)46-21-29-50(30-22-46)64-35-40(5)67-53(59)42-13-11-41(12-14-42)52(58)66-39(4)34-63-49-27-19-45(20-28-49)54(6,7)43-15-23-47(24-16-43)61-32-37(2)60-10;1-18(27)15-25(28)32-20(3)17-31-24-13-9-22(10-14-24)26(4,5)21-7-11-23(12-8-21)30-16-19(2)29-6/h11-30,37-40H,31-35H2,1-10H3;7-14,19-20H,15-17H2,1-6H3.
What are the key properties of 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate?
1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate has a molecular weight of 1359.66 g/mol, XLogP of 15.01, 36 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl 3-oxobutanoate;1-O-[1-[4-[2-[4-(2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl] 4-O-[1-[4-[2-[4-[2-(3-oxobutanoyloxy)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-yl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 159905364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159905364 — identifiers, structure, computed properties (public domain)
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