About 3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid
3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 10232933) has the molecular formula C42H44O5
and a molecular weight of 628.81 g/mol. Its IUPAC name is 3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid.
Molecular Properties
| Compound Name | 3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid |
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| PubChem CID | 10232933 |
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| Molecular Formula | C42H44O5 |
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| Molecular Weight | 628.81 g/mol |
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| Exact Mass | 628.32 |
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| IUPAC Name | 3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid |
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| SMILES | CC(C)Cc1cc(-c2ccc(-c3ccc(CCC(=O)O)cc3CC(C)C)cc2Cc2cccc3ccccc23)ccc1OCC(=O)O |
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| InChI | InChI=1S/C42H44O5/c1-27(2)20-34-22-29(13-19-41(43)44)12-16-38(34)32-14-17-39(33-15-18-40(47-26-42(45)46)36(25-33)21-28(3)4)35(24-32)23-31-10-7-9-30-8-5-6-11-37(30)31/h5-12,14-18,22,24-25,27-28H,13,19-21,23,26H2,1-4H3,(H,43,44)(H,45,46) |
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| InChIKey | IOPUZOIMJHRZMR-UHFFFAOYSA-N |
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| XLogP | 9.64 |
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| TPSA | 83.83 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 628.81 |
| LogP ≤ 5 | 9.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid (CID 10232933) is 3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid is CC(C)Cc1cc(-c2ccc(-c3ccc(CCC(=O)O)cc3CC(C)C)cc2Cc2cccc3ccccc23)ccc1OCC(=O)O.
What is the InChIKey of 3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is IOPUZOIMJHRZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44O5/c1-27(2)20-34-22-29(13-19-41(43)44)12-16-38(34)32-14-17-39(33-15-18-40(47-26-42(45)46)36(25-33)21-28(3)4)35(24-32)23-31-10-7-9-30-8-5-6-11-37(30)31/h5-12,14-18,22,24-25,27-28H,13,19-21,23,26H2,1-4H3,(H,43,44)(H,45,46).
What are the key properties of 3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid?
3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 628.81 g/mol, XLogP of 9.64, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-(carboxymethoxy)-3-(2-methylpropyl)phenyl]-3-(naphthalen-1-ylmethyl)phenyl]-3-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 10232933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).