About 2-[4-[[3-[[4-(4-methoxyphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
2-[4-[[3-[[4-(4-methoxyphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid (PubChem CID 46938842) has the molecular formula C38H29NO11
and a molecular weight of 675.65 g/mol. Its IUPAC name is 2-[4-[[3-[[4-(4-methoxyphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid.
Molecular Properties
| Compound Name | 2-[4-[[3-[[4-(4-methoxyphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid |
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| PubChem CID | 46938842 |
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| Molecular Formula | C38H29NO11 |
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| Molecular Weight | 675.65 g/mol |
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| Exact Mass | 675.17 |
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| IUPAC Name | 2-[4-[[3-[[4-(4-methoxyphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid |
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| SMILES | COc1ccc(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/C38H29NO11/c1-47-28-16-18-32(19-17-28)50-31-14-8-27(9-15-31)39-36(42)33-20-23(21-48-29-10-4-24(5-11-29)34(40)37(43)44)2-3-26(33)22-49-30-12-6-25(7-13-30)35(41)38(45)46/h2-20H,21-22H2,1H3,(H,39,42)(H,43,44)(H,45,46) |
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| InChIKey | ILXJMAWMLISTID-UHFFFAOYSA-N |
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| XLogP | 6.43 |
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| TPSA | 174.76 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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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 | 675.65 |
| LogP ≤ 5 | 6.43 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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-methoxyphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-[[3-[[4-(4-methoxyphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid (CID 46938842) is 2-[4-[[3-[[4-(4-methoxyphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[[3-[[4-(4-methoxyphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[[3-[[4-(4-methoxyphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid is COc1ccc(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-methoxyphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The InChIKey is ILXJMAWMLISTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29NO11/c1-47-28-16-18-32(19-17-28)50-31-14-8-27(9-15-31)39-36(42)33-20-23(21-48-29-10-4-24(5-11-29)34(40)37(43)44)2-3-26(33)22-49-30-12-6-25(7-13-30)35(41)38(45)46/h2-20H,21-22H2,1H3,(H,39,42)(H,43,44)(H,45,46).
What are the key properties of 2-[4-[[3-[[4-(4-methoxyphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
2-[4-[[3-[[4-(4-methoxyphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid has a molecular weight of 675.65 g/mol, XLogP of 6.43, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[[4-(4-methoxyphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 46938842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).