About 2-[4-[[3-[[4-(4-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
2-[4-[[3-[[4-(4-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid (PubChem CID 46938649) has the molecular formula C41H35NO10
and a molecular weight of 701.73 g/mol. Its IUPAC name is 2-[4-[[3-[[4-(4-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid.
Molecular Properties
| Compound Name | 2-[4-[[3-[[4-(4-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid |
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| PubChem CID | 46938649 |
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| Molecular Formula | C41H35NO10 |
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| Molecular Weight | 701.73 g/mol |
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| Exact Mass | 701.23 |
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| IUPAC Name | 2-[4-[[3-[[4-(4-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid |
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| SMILES | CCCCc1ccc(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/C41H35NO10/c1-2-3-4-26-6-15-34(16-7-26)52-35-21-13-31(14-22-35)42-39(45)36-23-27(24-50-32-17-9-28(10-18-32)37(43)40(46)47)5-8-30(36)25-51-33-19-11-29(12-20-33)38(44)41(48)49/h5-23H,2-4,24-25H2,1H3,(H,42,45)(H,46,47)(H,48,49) |
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| InChIKey | MJSCCOSZGJAQLS-UHFFFAOYSA-N |
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| XLogP | 7.77 |
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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 | 17 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 701.73 |
| LogP ≤ 5 | 7.77 |
| 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-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-[[3-[[4-(4-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid (CID 46938649) is 2-[4-[[3-[[4-(4-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[[3-[[4-(4-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[[3-[[4-(4-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid is CCCCc1ccc(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-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The InChIKey is MJSCCOSZGJAQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35NO10/c1-2-3-4-26-6-15-34(16-7-26)52-35-21-13-31(14-22-35)42-39(45)36-23-27(24-50-32-17-9-28(10-18-32)37(43)40(46)47)5-8-30(36)25-51-33-19-11-29(12-20-33)38(44)41(48)49/h5-23H,2-4,24-25H2,1H3,(H,42,45)(H,46,47)(H,48,49).
What are the key properties of 2-[4-[[3-[[4-(4-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
2-[4-[[3-[[4-(4-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid has a molecular weight of 701.73 g/mol, XLogP of 7.77, 17 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-butylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 46938649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).