About 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid
2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid (PubChem CID 10211112) has the molecular formula C34H34N2O9
and a molecular weight of 614.65 g/mol. Its IUPAC name is 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid.
Molecular Properties
| Compound Name | 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid |
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| PubChem CID | 10211112 |
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| Molecular Formula | C34H34N2O9 |
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| Molecular Weight | 614.65 g/mol |
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| Exact Mass | 614.23 |
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| IUPAC Name | 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid |
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| SMILES | COC(=O)c1c(O)cccc1OCCCCNCCCc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12 |
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| InChI | InChI=1S/C34H34N2O9/c1-44-34(43)30-28(37)15-8-16-29(30)45-21-7-6-19-35-20-9-10-22-17-18-27(24-12-3-2-11-23(22)24)36(31(38)33(41)42)26-14-5-4-13-25(26)32(39)40/h2-5,8,11-18,35,37H,6-7,9-10,19-21H2,1H3,(H,39,40)(H,41,42) |
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| InChIKey | AIRUQVBYGDPZCA-UHFFFAOYSA-N |
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| XLogP | 5.16 |
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| TPSA | 162.70 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 14 |
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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 | 614.65 |
| LogP ≤ 5 | 5.16 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid?
The IUPAC name of 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid (CID 10211112) is 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid.
What is the SMILES notation for 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid?
The canonical SMILES for 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid is COC(=O)c1c(O)cccc1OCCCCNCCCc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12.
What is the InChIKey of 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid?
The InChIKey is AIRUQVBYGDPZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O9/c1-44-34(43)30-28(37)15-8-16-29(30)45-21-7-6-19-35-20-9-10-22-17-18-27(24-12-3-2-11-23(22)24)36(31(38)33(41)42)26-14-5-4-13-25(26)32(39)40/h2-5,8,11-18,35,37H,6-7,9-10,19-21H2,1H3,(H,39,40)(H,41,42).
What are the key properties of 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid?
2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid has a molecular weight of 614.65 g/mol, XLogP of 5.16, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid is sourced from PubChem (CID 10211112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).