About 2-[4-[[3-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid
2-[4-[[3-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid (PubChem CID 46938648) has the molecular formula C38H29NO10
and a molecular weight of 659.65 g/mol. Its IUPAC name is 2-[4-[[3-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid.
Molecular Properties
| Compound Name | 2-[4-[[3-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid |
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| PubChem CID | 46938648 |
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| Molecular Formula | C38H29NO10 |
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| Molecular Weight | 659.65 g/mol |
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| Exact Mass | 659.18 |
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| IUPAC Name | 2-[4-[[3-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid |
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| SMILES | Cc1ccc(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/C38H29NO10/c1-23-2-12-31(13-3-23)49-32-18-10-28(11-19-32)39-36(42)33-20-24(21-47-29-14-6-25(7-15-29)34(40)37(43)44)4-5-27(33)22-48-30-16-8-26(9-17-30)35(41)38(45)46/h2-20H,21-22H2,1H3,(H,39,42)(H,43,44)(H,45,46) |
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| InChIKey | AHZGQOZFHMOLKZ-UHFFFAOYSA-N |
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| XLogP | 6.73 |
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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 | 659.65 |
| LogP ≤ 5 | 6.73 |
| 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-methylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-[[3-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid (CID 46938648) is 2-[4-[[3-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-[[3-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-[[3-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid is Cc1ccc(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-methylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
The InChIKey is AHZGQOZFHMOLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29NO10/c1-23-2-12-31(13-3-23)49-32-18-10-28(11-19-32)39-36(42)33-20-24(21-47-29-14-6-25(7-15-29)34(40)37(43)44)4-5-27(33)22-48-30-16-8-26(9-17-30)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-methylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid?
2-[4-[[3-[[4-(4-methylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid has a molecular weight of 659.65 g/mol, XLogP of 6.73, 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-methylphenoxy)phenyl]carbamoyl]-4-[(4-oxalophenoxy)methyl]phenyl]methoxy]phenyl]-2-oxoacetic acid is sourced from PubChem (CID 46938648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).