About 3-[(3-carboxyphenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
3-[(3-carboxyphenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid (PubChem CID 68506107) has the molecular formula C31H35NO8
and a molecular weight of 549.62 g/mol. Its IUPAC name is 3-[(3-carboxyphenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid.
Molecular Properties
| Compound Name | 3-[(3-carboxyphenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid |
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| PubChem CID | 68506107 |
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| Molecular Formula | C31H35NO8 |
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| Molecular Weight | 549.62 g/mol |
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| Exact Mass | 549.24 |
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| IUPAC Name | 3-[(3-carboxyphenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid |
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| SMILES | COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)O)CC2OCc2cccc(C(=O)O)c2)cc1 |
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| InChI | InChI=1S/C31H35NO8/c1-37-28-9-3-2-7-25(28)21-38-16-5-17-39-26-12-10-23(11-13-26)27-14-15-32(31(35)36)19-29(27)40-20-22-6-4-8-24(18-22)30(33)34/h2-4,6-13,18,27,29H,5,14-17,19-21H2,1H3,(H,33,34)(H,35,36) |
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| InChIKey | ZRAQEPBDSAOIEC-UHFFFAOYSA-N |
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| XLogP | 5.43 |
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| TPSA | 114.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.62 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[(3-carboxyphenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[(3-carboxyphenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid (CID 68506107) is 3-[(3-carboxyphenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[(3-carboxyphenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[(3-carboxyphenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid is COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)O)CC2OCc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[(3-carboxyphenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?
The InChIKey is ZRAQEPBDSAOIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO8/c1-37-28-9-3-2-7-25(28)21-38-16-5-17-39-26-12-10-23(11-13-26)27-14-15-32(31(35)36)19-29(27)40-20-22-6-4-8-24(18-22)30(33)34/h2-4,6-13,18,27,29H,5,14-17,19-21H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 3-[(3-carboxyphenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?
3-[(3-carboxyphenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid has a molecular weight of 549.62 g/mol, XLogP of 5.43, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carboxyphenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68506107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).