About 2-[4-[[3-[[4-(4-ethylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
2-[4-[[3-[[4-(4-ethylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid (PubChem CID 46938544) has the molecular formula C39H31NO10
and a molecular weight of 673.67 g/mol. Its IUPAC name is 2-[4-[[3-[[4-(4-ethylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid.
Molecular Properties
| Compound Name | 2-[4-[[3-[[4-(4-ethylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid |
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| PubChem CID | 46938544 |
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| Molecular Formula | C39H31NO10 |
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| Molecular Weight | 673.67 g/mol |
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| Exact Mass | 673.19 |
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| IUPAC Name | 2-[4-[[3-[[4-(4-ethylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid |
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| SMILES | CCc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(C(=O)C(=O)O)cc4)ccc3COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1 |
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| InChI | InChI=1S/C39H31NO10/c1-2-24-4-13-32(14-5-24)50-33-19-11-29(12-20-33)40-37(43)34-21-25(22-48-30-15-7-26(8-16-30)35(41)38(44)45)3-6-28(34)23-49-31-17-9-27(10-18-31)36(42)39(46)47/h3-21H,2,22-23H2,1H3,(H,40,43)(H,44,45)(H,46,47) |
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| InChIKey | VIIXHWYAUWYXPH-UHFFFAOYSA-N |
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| XLogP | 6.99 |
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| TPSA | 165.53 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 673.67 |
| LogP ≤ 5 | 6.99 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[3-[[4-(4-ethylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-[[3-[[4-(4-ethylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid (CID 46938544) is 2-[4-[[3-[[4-(4-ethylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[[3-[[4-(4-ethylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[[3-[[4-(4-ethylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid is CCc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(C(=O)C(=O)O)cc4)ccc3COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[[3-[[4-(4-ethylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The InChIKey is VIIXHWYAUWYXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31NO10/c1-2-24-4-13-32(14-5-24)50-33-19-11-29(12-20-33)40-37(43)34-21-25(22-48-30-15-7-26(8-16-30)35(41)38(44)45)3-6-28(34)23-49-31-17-9-27(10-18-31)36(42)39(46)47/h3-21H,2,22-23H2,1H3,(H,40,43)(H,44,45)(H,46,47).
What are the key properties of 2-[4-[[3-[[4-(4-ethylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
2-[4-[[3-[[4-(4-ethylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid has a molecular weight of 673.67 g/mol, XLogP of 6.99, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[[4-(4-ethylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 46938544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).