About [1-[2-[3-[2-(2-methylpropoxy)ethoxy]propoxy]naphthalen-1-yl]naphthalen-2-yl] 4-oxo-4-phenylbutanoate
[1-[2-[3-[2-(2-methylpropoxy)ethoxy]propoxy]naphthalen-1-yl]naphthalen-2-yl] 4-oxo-4-phenylbutanoate (PubChem CID 10698895) has the molecular formula C39H40O6
and a molecular weight of 604.74 g/mol. Its IUPAC name is [1-[2-[3-[2-(2-methylpropoxy)ethoxy]propoxy]naphthalen-1-yl]naphthalen-2-yl] 4-oxo-4-phenylbutanoate.
Molecular Properties
| Compound Name | [1-[2-[3-[2-(2-methylpropoxy)ethoxy]propoxy]naphthalen-1-yl]naphthalen-2-yl] 4-oxo-4-phenylbutanoate |
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| PubChem CID | 10698895 |
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| Molecular Formula | C39H40O6 |
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| Molecular Weight | 604.74 g/mol |
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| Exact Mass | 604.28 |
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| IUPAC Name | [1-[2-[3-[2-(2-methylpropoxy)ethoxy]propoxy]naphthalen-1-yl]naphthalen-2-yl] 4-oxo-4-phenylbutanoate |
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| SMILES | CC(C)COCCOCCCOc1ccc2ccccc2c1-c1c(OC(=O)CCC(=O)c2ccccc2)ccc2ccccc12 |
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| InChI | InChI=1S/C39H40O6/c1-28(2)27-43-26-25-42-23-10-24-44-35-20-17-29-11-6-8-15-32(29)38(35)39-33-16-9-7-12-30(33)18-21-36(39)45-37(41)22-19-34(40)31-13-4-3-5-14-31/h3-9,11-18,20-21,28H,10,19,22-27H2,1-2H3 |
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| InChIKey | OKEQFJSPWMQRTA-UHFFFAOYSA-N |
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| XLogP | 8.69 |
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| TPSA | 71.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 604.74 |
| LogP ≤ 5 | 8.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[2-[3-[2-(2-methylpropoxy)ethoxy]propoxy]naphthalen-1-yl]naphthalen-2-yl] 4-oxo-4-phenylbutanoate?
The IUPAC name of [1-[2-[3-[2-(2-methylpropoxy)ethoxy]propoxy]naphthalen-1-yl]naphthalen-2-yl] 4-oxo-4-phenylbutanoate (CID 10698895) is [1-[2-[3-[2-(2-methylpropoxy)ethoxy]propoxy]naphthalen-1-yl]naphthalen-2-yl] 4-oxo-4-phenylbutanoate.
What is the SMILES notation for [1-[2-[3-[2-(2-methylpropoxy)ethoxy]propoxy]naphthalen-1-yl]naphthalen-2-yl] 4-oxo-4-phenylbutanoate?
The canonical SMILES for [1-[2-[3-[2-(2-methylpropoxy)ethoxy]propoxy]naphthalen-1-yl]naphthalen-2-yl] 4-oxo-4-phenylbutanoate is CC(C)COCCOCCCOc1ccc2ccccc2c1-c1c(OC(=O)CCC(=O)c2ccccc2)ccc2ccccc12.
What is the InChIKey of [1-[2-[3-[2-(2-methylpropoxy)ethoxy]propoxy]naphthalen-1-yl]naphthalen-2-yl] 4-oxo-4-phenylbutanoate?
The InChIKey is OKEQFJSPWMQRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40O6/c1-28(2)27-43-26-25-42-23-10-24-44-35-20-17-29-11-6-8-15-32(29)38(35)39-33-16-9-7-12-30(33)18-21-36(39)45-37(41)22-19-34(40)31-13-4-3-5-14-31/h3-9,11-18,20-21,28H,10,19,22-27H2,1-2H3.
What are the key properties of [1-[2-[3-[2-(2-methylpropoxy)ethoxy]propoxy]naphthalen-1-yl]naphthalen-2-yl] 4-oxo-4-phenylbutanoate?
[1-[2-[3-[2-(2-methylpropoxy)ethoxy]propoxy]naphthalen-1-yl]naphthalen-2-yl] 4-oxo-4-phenylbutanoate has a molecular weight of 604.74 g/mol, XLogP of 8.69, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[3-[2-(2-methylpropoxy)ethoxy]propoxy]naphthalen-1-yl]naphthalen-2-yl] 4-oxo-4-phenylbutanoate is sourced from PubChem (CID 10698895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).