About 3-[4-[4-[(3-phenyl-1-benzofuran-6-yl)oxy]butoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid
3-[4-[4-[(3-phenyl-1-benzofuran-6-yl)oxy]butoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid (PubChem CID 58979331) has the molecular formula C32H35NO7
and a molecular weight of 545.63 g/mol. Its IUPAC name is 3-[4-[4-[(3-phenyl-1-benzofuran-6-yl)oxy]butoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid.
Molecular Properties
| Compound Name | 3-[4-[4-[(3-phenyl-1-benzofuran-6-yl)oxy]butoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid |
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| PubChem CID | 58979331 |
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| Molecular Formula | C32H35NO7 |
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| Molecular Weight | 545.63 g/mol |
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| Exact Mass | 545.24 |
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| IUPAC Name | 3-[4-[4-[(3-phenyl-1-benzofuran-6-yl)oxy]butoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid |
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| SMILES | CC(C)OC(=O)NCc1cc(OCCCCOc2ccc3c(-c4ccccc4)coc3c2)ccc1CCC(=O)O |
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| InChI | InChI=1S/C32H35NO7/c1-22(2)40-32(36)33-20-25-18-26(12-10-23(25)11-15-31(34)35)37-16-6-7-17-38-27-13-14-28-29(21-39-30(28)19-27)24-8-4-3-5-9-24/h3-5,8-10,12-14,18-19,21-22H,6-7,11,15-17,20H2,1-2H3,(H,33,36)(H,34,35) |
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| InChIKey | AJVHIQINGCUQRC-UHFFFAOYSA-N |
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| XLogP | 6.99 |
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| TPSA | 107.23 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.63 |
| LogP ≤ 5 | 6.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[4-[(3-phenyl-1-benzofuran-6-yl)oxy]butoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[(3-phenyl-1-benzofuran-6-yl)oxy]butoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid (CID 58979331) is 3-[4-[4-[(3-phenyl-1-benzofuran-6-yl)oxy]butoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[(3-phenyl-1-benzofuran-6-yl)oxy]butoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[(3-phenyl-1-benzofuran-6-yl)oxy]butoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid is CC(C)OC(=O)NCc1cc(OCCCCOc2ccc3c(-c4ccccc4)coc3c2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[4-[(3-phenyl-1-benzofuran-6-yl)oxy]butoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid?
The InChIKey is AJVHIQINGCUQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO7/c1-22(2)40-32(36)33-20-25-18-26(12-10-23(25)11-15-31(34)35)37-16-6-7-17-38-27-13-14-28-29(21-39-30(28)19-27)24-8-4-3-5-9-24/h3-5,8-10,12-14,18-19,21-22H,6-7,11,15-17,20H2,1-2H3,(H,33,36)(H,34,35).
What are the key properties of 3-[4-[4-[(3-phenyl-1-benzofuran-6-yl)oxy]butoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid?
3-[4-[4-[(3-phenyl-1-benzofuran-6-yl)oxy]butoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid has a molecular weight of 545.63 g/mol, XLogP of 6.99, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(3-phenyl-1-benzofuran-6-yl)oxy]butoxy]-2-[(propan-2-yloxycarbonylamino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 58979331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).