About (5R)-5-(2-butoxy-4-methoxyphenyl)-4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(4-phenylphenyl)imidazolidin-2-one
(5R)-5-(2-butoxy-4-methoxyphenyl)-4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(4-phenylphenyl)imidazolidin-2-one (PubChem CID 71103613) has the molecular formula C35H35FN2O4
and a molecular weight of 566.67 g/mol. Its IUPAC name is (5R)-5-(2-butoxy-4-methoxyphenyl)-4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(4-phenylphenyl)imidazolidin-2-one.
Molecular Properties
| Compound Name | (5R)-5-(2-butoxy-4-methoxyphenyl)-4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(4-phenylphenyl)imidazolidin-2-one |
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| PubChem CID | 71103613 |
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| Molecular Formula | C35H35FN2O4 |
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| Molecular Weight | 566.67 g/mol |
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| Exact Mass | 566.26 |
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| IUPAC Name | (5R)-5-(2-butoxy-4-methoxyphenyl)-4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(4-phenylphenyl)imidazolidin-2-one |
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| SMILES | CCCCOc1cc(OC)ccc1[C@@H]1C(C(C)C(=O)c2ccc(F)cc2)NC(=O)N1c1ccc(-c2ccccc2)cc1 |
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| InChI | InChI=1S/C35H35FN2O4/c1-4-5-21-42-31-22-29(41-3)19-20-30(31)33-32(23(2)34(39)26-11-15-27(36)16-12-26)37-35(40)38(33)28-17-13-25(14-18-28)24-9-7-6-8-10-24/h6-20,22-23,32-33H,4-5,21H2,1-3H3,(H,37,40)/t23?,32?,33-/m1/s1 |
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| InChIKey | KCCIWNLBTXVMOF-IOMYLLGRSA-N |
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| XLogP | 7.84 |
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| TPSA | 67.87 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 566.67 |
| LogP ≤ 5 | 7.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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 (5R)-5-(2-butoxy-4-methoxyphenyl)-4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(4-phenylphenyl)imidazolidin-2-one?
The IUPAC name of (5R)-5-(2-butoxy-4-methoxyphenyl)-4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(4-phenylphenyl)imidazolidin-2-one (CID 71103613) is (5R)-5-(2-butoxy-4-methoxyphenyl)-4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(4-phenylphenyl)imidazolidin-2-one.
What is the SMILES notation for (5R)-5-(2-butoxy-4-methoxyphenyl)-4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(4-phenylphenyl)imidazolidin-2-one?
The canonical SMILES for (5R)-5-(2-butoxy-4-methoxyphenyl)-4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(4-phenylphenyl)imidazolidin-2-one is CCCCOc1cc(OC)ccc1[C@@H]1C(C(C)C(=O)c2ccc(F)cc2)NC(=O)N1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (5R)-5-(2-butoxy-4-methoxyphenyl)-4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(4-phenylphenyl)imidazolidin-2-one?
The InChIKey is KCCIWNLBTXVMOF-IOMYLLGRSA-N. The full InChI is InChI=1S/C35H35FN2O4/c1-4-5-21-42-31-22-29(41-3)19-20-30(31)33-32(23(2)34(39)26-11-15-27(36)16-12-26)37-35(40)38(33)28-17-13-25(14-18-28)24-9-7-6-8-10-24/h6-20,22-23,32-33H,4-5,21H2,1-3H3,(H,37,40)/t23?,32?,33-/m1/s1.
What are the key properties of (5R)-5-(2-butoxy-4-methoxyphenyl)-4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(4-phenylphenyl)imidazolidin-2-one?
(5R)-5-(2-butoxy-4-methoxyphenyl)-4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(4-phenylphenyl)imidazolidin-2-one has a molecular weight of 566.67 g/mol, XLogP of 7.84, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2-butoxy-4-methoxyphenyl)-4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]-1-(4-phenylphenyl)imidazolidin-2-one is sourced from PubChem (CID 71103613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).