About 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid
3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid (PubChem CID 10746316) has the molecular formula C38H33N3O5
and a molecular weight of 611.70 g/mol. Its IUPAC name is 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid.
Molecular Properties
| Compound Name | 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid |
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| PubChem CID | 10746316 |
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| Molecular Formula | C38H33N3O5 |
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| Molecular Weight | 611.70 g/mol |
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| Exact Mass | 611.24 |
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| IUPAC Name | 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid |
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| SMILES | CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)cc1)c1nc2ccccc2o1 |
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| InChI | InChI=1S/C38H33N3O5/c1-41(38-40-33-13-7-8-14-35(33)46-38)23-24-45-30-21-15-26(16-22-30)25-34(37(43)44)39-32-12-6-5-11-31(32)36(42)29-19-17-28(18-20-29)27-9-3-2-4-10-27/h2-22,34,39H,23-25H2,1H3,(H,43,44) |
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| InChIKey | KARKKKSOIYWEQV-UHFFFAOYSA-N |
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| XLogP | 7.35 |
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| TPSA | 104.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 611.70 |
| LogP ≤ 5 | 7.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid?
The IUPAC name of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid (CID 10746316) is 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid.
What is the SMILES notation for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid?
The canonical SMILES for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid is CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)cc1)c1nc2ccccc2o1.
What is the InChIKey of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid?
The InChIKey is KARKKKSOIYWEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3O5/c1-41(38-40-33-13-7-8-14-35(33)46-38)23-24-45-30-21-15-26(16-22-30)25-34(37(43)44)39-32-12-6-5-11-31(32)36(42)29-19-17-28(18-20-29)27-9-3-2-4-10-27/h2-22,34,39H,23-25H2,1H3,(H,43,44).
What are the key properties of 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid?
3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid has a molecular weight of 611.70 g/mol, XLogP of 7.35, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[2-(4-phenylbenzoyl)anilino]propanoic acid is sourced from PubChem (CID 10746316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).