About 2-[4-[[3-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
2-[4-[[3-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid (PubChem CID 46938647) has the molecular formula C37H26FNO10
and a molecular weight of 663.61 g/mol. Its IUPAC name is 2-[4-[[3-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid.
Molecular Properties
| Compound Name | 2-[4-[[3-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid |
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| PubChem CID | 46938647 |
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| Molecular Formula | C37H26FNO10 |
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| Molecular Weight | 663.61 g/mol |
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| Exact Mass | 663.15 |
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| IUPAC Name | 2-[4-[[3-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid |
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| SMILES | O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)c(C(=O)Nc3ccc(Oc4ccc(F)cc4)cc3)c2)cc1 |
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| InChI | InChI=1S/C37H26FNO10/c38-26-7-15-30(16-8-26)49-31-17-9-27(10-18-31)39-35(42)32-19-22(20-47-28-11-3-23(4-12-28)33(40)36(43)44)1-2-25(32)21-48-29-13-5-24(6-14-29)34(41)37(45)46/h1-19H,20-21H2,(H,39,42)(H,43,44)(H,45,46) |
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| InChIKey | ZXXMJPSRTXFNSH-UHFFFAOYSA-N |
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| XLogP | 6.56 |
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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 | 14 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 663.61 |
| LogP ≤ 5 | 6.56 |
| 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-fluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-[[3-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid (CID 46938647) is 2-[4-[[3-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[[3-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[[3-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid is O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)c(C(=O)Nc3ccc(Oc4ccc(F)cc4)cc3)c2)cc1.
What is the InChIKey of 2-[4-[[3-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The InChIKey is ZXXMJPSRTXFNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26FNO10/c38-26-7-15-30(16-8-26)49-31-17-9-27(10-18-31)39-35(42)32-19-22(20-47-28-11-3-23(4-12-28)33(40)36(43)44)1-2-25(32)21-48-29-13-5-24(6-14-29)34(41)37(45)46/h1-19H,20-21H2,(H,39,42)(H,43,44)(H,45,46).
What are the key properties of 2-[4-[[3-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
2-[4-[[3-[[4-(4-fluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid has a molecular weight of 663.61 g/mol, XLogP of 6.56, 14 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-fluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 46938647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).