About 3-[6-[3,5-bis[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylic acid
3-[6-[3,5-bis[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylic acid (PubChem CID 102457695) has the molecular formula C42H51N3O12
and a molecular weight of 789.88 g/mol. Its IUPAC name is 3-[6-[3,5-bis[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylic acid.
Molecular Properties
| Compound Name | 3-[6-[3,5-bis[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylic acid |
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| PubChem CID | 102457695 |
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| Molecular Formula | C42H51N3O12 |
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| Molecular Weight | 789.88 g/mol |
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| Exact Mass | 789.35 |
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| IUPAC Name | 3-[6-[3,5-bis[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylic acid |
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| SMILES | O=C(O)c1ncccc1OCCCCCCOc1cc(OCCCCCCOc2cccnc2C(=O)O)cc(OCCCCCCOc2cccnc2C(=O)O)c1 |
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| InChI | InChI=1S/C42H51N3O12/c46-40(47)37-34(16-13-19-43-37)55-25-10-4-1-7-22-52-31-28-32(53-23-8-2-5-11-26-56-35-17-14-20-44-38(35)41(48)49)30-33(29-31)54-24-9-3-6-12-27-57-36-18-15-21-45-39(36)42(50)51/h13-21,28-30H,1-12,22-27H2,(H,46,47)(H,48,49)(H,50,51) |
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| InChIKey | BPSWHLRRKSZSJI-UHFFFAOYSA-N |
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| XLogP | 8.02 |
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| TPSA | 205.95 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 30 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 789.88 |
| LogP ≤ 5 | 8.02 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 12 |
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-[6-[3,5-bis[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylic acid?
The IUPAC name of 3-[6-[3,5-bis[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylic acid (CID 102457695) is 3-[6-[3,5-bis[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[6-[3,5-bis[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[6-[3,5-bis[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylic acid is O=C(O)c1ncccc1OCCCCCCOc1cc(OCCCCCCOc2cccnc2C(=O)O)cc(OCCCCCCOc2cccnc2C(=O)O)c1.
What is the InChIKey of 3-[6-[3,5-bis[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylic acid?
The InChIKey is BPSWHLRRKSZSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N3O12/c46-40(47)37-34(16-13-19-43-37)55-25-10-4-1-7-22-52-31-28-32(53-23-8-2-5-11-26-56-35-17-14-20-44-38(35)41(48)49)30-33(29-31)54-24-9-3-6-12-27-57-36-18-15-21-45-39(36)42(50)51/h13-21,28-30H,1-12,22-27H2,(H,46,47)(H,48,49)(H,50,51).
What are the key properties of 3-[6-[3,5-bis[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylic acid?
3-[6-[3,5-bis[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylic acid has a molecular weight of 789.88 g/mol, XLogP of 8.02, 30 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3,5-bis[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenoxy]hexoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 102457695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).