About 2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-propan-2-ylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-propan-2-ylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid (PubChem CID 46938747) has the molecular formula C40H33NO10
and a molecular weight of 687.70 g/mol. Its IUPAC name is 2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-propan-2-ylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid.
Molecular Properties
| Compound Name | 2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-propan-2-ylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid |
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| PubChem CID | 46938747 |
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| Molecular Formula | C40H33NO10 |
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| Molecular Weight | 687.70 g/mol |
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| Exact Mass | 687.21 |
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| IUPAC Name | 2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-propan-2-ylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid |
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| SMILES | CC(C)c1ccc(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/C40H33NO10/c1-24(2)26-5-17-33(18-6-26)51-34-19-11-30(12-20-34)41-38(44)35-21-25(22-49-31-13-7-27(8-14-31)36(42)39(45)46)3-4-29(35)23-50-32-15-9-28(10-16-32)37(43)40(47)48/h3-21,24H,22-23H2,1-2H3,(H,41,44)(H,45,46)(H,47,48) |
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| InChIKey | LSXGEMFYCLITAS-UHFFFAOYSA-N |
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| XLogP | 7.55 |
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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 | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 687.70 |
| LogP ≤ 5 | 7.55 |
| 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-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-propan-2-ylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-propan-2-ylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid (CID 46938747) is 2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-propan-2-ylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-propan-2-ylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-propan-2-ylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid is CC(C)c1ccc(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-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-propan-2-ylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The InChIKey is LSXGEMFYCLITAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33NO10/c1-24(2)26-5-17-33(18-6-26)51-34-19-11-30(12-20-34)41-38(44)35-21-25(22-49-31-13-7-27(8-14-31)36(42)39(45)46)3-4-29(35)23-50-32-15-9-28(10-16-32)37(43)40(47)48/h3-21,24H,22-23H2,1-2H3,(H,41,44)(H,45,46)(H,47,48).
What are the key properties of 2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-propan-2-ylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-propan-2-ylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid has a molecular weight of 687.70 g/mol, XLogP of 7.55, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(4-oxalophenoxy)methyl]-3-[[4-(4-propan-2-ylphenoxy)phenyl]carbamoyl]phenyl]methoxy]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 46938747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).