About 2-[4-[[3-[[4-(2,4-difluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
2-[4-[[3-[[4-(2,4-difluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid (PubChem CID 46938748) has the molecular formula C37H25F2NO10
and a molecular weight of 681.60 g/mol. Its IUPAC name is 2-[4-[[3-[[4-(2,4-difluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid.
Molecular Properties
| Compound Name | 2-[4-[[3-[[4-(2,4-difluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid |
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| PubChem CID | 46938748 |
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| Molecular Formula | C37H25F2NO10 |
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| Molecular Weight | 681.60 g/mol |
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| Exact Mass | 681.14 |
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| IUPAC Name | 2-[4-[[3-[[4-(2,4-difluorophenoxy)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)cc4F)cc3)c2)cc1 |
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| InChI | InChI=1S/C37H25F2NO10/c38-25-7-16-32(31(39)18-25)50-29-14-8-26(9-15-29)40-35(43)30-17-21(19-48-27-10-3-22(4-11-27)33(41)36(44)45)1-2-24(30)20-49-28-12-5-23(6-13-28)34(42)37(46)47/h1-18H,19-20H2,(H,40,43)(H,44,45)(H,46,47) |
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| InChIKey | BRCOBCQGTAMLJC-UHFFFAOYSA-N |
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| XLogP | 6.70 |
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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 | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 681.60 |
| LogP ≤ 5 | 6.70 |
| 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-(2,4-difluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-[[3-[[4-(2,4-difluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid (CID 46938748) is 2-[4-[[3-[[4-(2,4-difluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[[3-[[4-(2,4-difluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[[3-[[4-(2,4-difluorophenoxy)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)cc4F)cc3)c2)cc1.
What is the InChIKey of 2-[4-[[3-[[4-(2,4-difluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The InChIKey is BRCOBCQGTAMLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25F2NO10/c38-25-7-16-32(31(39)18-25)50-29-14-8-26(9-15-29)40-35(43)30-17-21(19-48-27-10-3-22(4-11-27)33(41)36(44)45)1-2-24(30)20-49-28-12-5-23(6-13-28)34(42)37(46)47/h1-18H,19-20H2,(H,40,43)(H,44,45)(H,46,47).
What are the key properties of 2-[4-[[3-[[4-(2,4-difluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
2-[4-[[3-[[4-(2,4-difluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid has a molecular weight of 681.60 g/mol, XLogP of 6.70, 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-(2,4-difluorophenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 46938748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).