About 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one
2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one (PubChem CID 118125436) has the molecular formula C33H31N3O3
and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one.
Molecular Properties
| Compound Name | 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one |
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| PubChem CID | 118125436 |
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| Molecular Formula | C33H31N3O3 |
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| Molecular Weight | 517.63 g/mol |
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| Exact Mass | 517.24 |
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| IUPAC Name | 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one |
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| SMILES | CC1(c2ccccc2)N=C(c2ccc(-c3ccc4occc4c3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O |
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| InChI | InChI=1S/C33H31N3O3/c1-33(28-5-3-2-4-6-28)32(38)36(21-22-15-17-35(20-22)31(37)25-11-12-25)30(34-33)24-9-7-23(8-10-24)26-13-14-29-27(19-26)16-18-39-29/h2-10,13-14,16,18-19,22,25H,11-12,15,17,20-21H2,1H3/t22-,33?/m1/s1 |
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| InChIKey | VEDSEHJIDLELRZ-LWMFVPLKSA-N |
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| XLogP | 5.86 |
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| TPSA | 66.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.63 |
| LogP ≤ 5 | 5.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one?
The IUPAC name of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one (CID 118125436) is 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one.
What is the SMILES notation for 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one?
The canonical SMILES for 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one is CC1(c2ccccc2)N=C(c2ccc(-c3ccc4occc4c3)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O.
What is the InChIKey of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one?
The InChIKey is VEDSEHJIDLELRZ-LWMFVPLKSA-N. The full InChI is InChI=1S/C33H31N3O3/c1-33(28-5-3-2-4-6-28)32(38)36(21-22-15-17-35(20-22)31(37)25-11-12-25)30(34-33)24-9-7-23(8-10-24)26-13-14-29-27(19-26)16-18-39-29/h2-10,13-14,16,18-19,22,25H,11-12,15,17,20-21H2,1H3/t22-,33?/m1/s1.
What are the key properties of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one?
2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one has a molecular weight of 517.63 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5-methyl-5-phenylimidazol-4-one is sourced from PubChem (CID 118125436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).