About tert-butyl 2-ethyl-8-(4-hydroxyphenyl)-6-[4-[1-[[4-[1-[4-[2-(4-hydroxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyldecan-4-yl]phenoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]phenyl]-4-phenylnonanoate
tert-butyl 2-ethyl-8-(4-hydroxyphenyl)-6-[4-[1-[[4-[1-[4-[2-(4-hydroxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyldecan-4-yl]phenoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]phenyl]-4-phenylnonanoate (PubChem CID 59872852) has the molecular formula C78H104O10
and a molecular weight of 1201.68 g/mol. Its IUPAC name is tert-butyl 2-ethyl-8-(4-hydroxyphenyl)-6-[4-[1-[[4-[1-[4-[2-(4-hydroxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyldecan-4-yl]phenoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]phenyl]-4-phenylnonanoate.
Molecular Properties
| Compound Name | tert-butyl 2-ethyl-8-(4-hydroxyphenyl)-6-[4-[1-[[4-[1-[4-[2-(4-hydroxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyldecan-4-yl]phenoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]phenyl]-4-phenylnonanoate |
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| PubChem CID | 59872852 |
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| Molecular Formula | C78H104O10 |
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| Molecular Weight | 1201.68 g/mol |
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| Exact Mass | 1200.76 |
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| IUPAC Name | tert-butyl 2-ethyl-8-(4-hydroxyphenyl)-6-[4-[1-[[4-[1-[4-[2-(4-hydroxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyldecan-4-yl]phenoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]phenyl]-4-phenylnonanoate |
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| SMILES | CCC(CC(CC(CC(C)c1ccc(O)cc1)c1ccc(OC(C)OCC2CCC(COC(C)Oc3ccc(C(CC(C)c4ccc(O)cc4)CC(CC(CC)C(=O)OC(C)(C)C)c4ccccc4)cc3)CC2)cc1)c1ccccc1)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C78H104O10/c1-13-59(75(81)87-77(7,8)9)47-69(63-21-17-15-18-22-63)49-67(45-53(3)61-29-37-71(79)38-30-61)65-33-41-73(42-34-65)85-55(5)83-51-57-25-27-58(28-26-57)52-84-56(6)86-74-43-35-66(36-44-74)68(46-54(4)62-31-39-72(80)40-32-62)50-70(64-23-19-16-20-24-64)48-60(14-2)76(82)88-78(10,11)12/h15-24,29-44,53-60,67-70,79-80H,13-14,25-28,45-52H2,1-12H3 |
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| InChIKey | NJEWHUVEIHTCHK-UHFFFAOYSA-N |
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| XLogP | 19.51 |
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| TPSA | 129.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 32 |
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| Heavy Atoms | 88 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1201.68 |
| LogP ≤ 5 | 19.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Analyze tert-butyl 2-ethyl-8-(4-hydroxyphenyl)-6-[4-[1-[[4-[1-[4-[2-(4-hydroxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyldecan-4-yl]phenoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]phenyl]-4-phenylnonanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-ethyl-8-(4-hydroxyphenyl)-6-[4-[1-[[4-[1-[4-[2-(4-hydroxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyldecan-4-yl]phenoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]phenyl]-4-phenylnonanoate?
The IUPAC name of tert-butyl 2-ethyl-8-(4-hydroxyphenyl)-6-[4-[1-[[4-[1-[4-[2-(4-hydroxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyldecan-4-yl]phenoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]phenyl]-4-phenylnonanoate (CID 59872852) is tert-butyl 2-ethyl-8-(4-hydroxyphenyl)-6-[4-[1-[[4-[1-[4-[2-(4-hydroxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyldecan-4-yl]phenoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]phenyl]-4-phenylnonanoate.
What is the SMILES notation for tert-butyl 2-ethyl-8-(4-hydroxyphenyl)-6-[4-[1-[[4-[1-[4-[2-(4-hydroxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyldecan-4-yl]phenoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]phenyl]-4-phenylnonanoate?
The canonical SMILES for tert-butyl 2-ethyl-8-(4-hydroxyphenyl)-6-[4-[1-[[4-[1-[4-[2-(4-hydroxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyldecan-4-yl]phenoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]phenyl]-4-phenylnonanoate is CCC(CC(CC(CC(C)c1ccc(O)cc1)c1ccc(OC(C)OCC2CCC(COC(C)Oc3ccc(C(CC(C)c4ccc(O)cc4)CC(CC(CC)C(=O)OC(C)(C)C)c4ccccc4)cc3)CC2)cc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethyl-8-(4-hydroxyphenyl)-6-[4-[1-[[4-[1-[4-[2-(4-hydroxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyldecan-4-yl]phenoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]phenyl]-4-phenylnonanoate?
The InChIKey is NJEWHUVEIHTCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H104O10/c1-13-59(75(81)87-77(7,8)9)47-69(63-21-17-15-18-22-63)49-67(45-53(3)61-29-37-71(79)38-30-61)65-33-41-73(42-34-65)85-55(5)83-51-57-25-27-58(28-26-57)52-84-56(6)86-74-43-35-66(36-44-74)68(46-54(4)62-31-39-72(80)40-32-62)50-70(64-23-19-16-20-24-64)48-60(14-2)76(82)88-78(10,11)12/h15-24,29-44,53-60,67-70,79-80H,13-14,25-28,45-52H2,1-12H3.
What are the key properties of tert-butyl 2-ethyl-8-(4-hydroxyphenyl)-6-[4-[1-[[4-[1-[4-[2-(4-hydroxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyldecan-4-yl]phenoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]phenyl]-4-phenylnonanoate?
tert-butyl 2-ethyl-8-(4-hydroxyphenyl)-6-[4-[1-[[4-[1-[4-[2-(4-hydroxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyldecan-4-yl]phenoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]phenyl]-4-phenylnonanoate has a molecular weight of 1201.68 g/mol, XLogP of 19.51, 32 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-8-(4-hydroxyphenyl)-6-[4-[1-[[4-[1-[4-[2-(4-hydroxyphenyl)-8-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyldecan-4-yl]phenoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]phenyl]-4-phenylnonanoate is sourced from PubChem (CID 59872852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).