About 3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[(3-phenoxyphenyl)methyl]imidazolidine-2,4-dione
3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[(3-phenoxyphenyl)methyl]imidazolidine-2,4-dione (PubChem CID 22466888) has the molecular formula C33H30N4O3
and a molecular weight of 530.63 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[(3-phenoxyphenyl)methyl]imidazolidine-2,4-dione.
Molecular Properties
| Compound Name | 3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[(3-phenoxyphenyl)methyl]imidazolidine-2,4-dione |
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| PubChem CID | 22466888 |
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| Molecular Formula | C33H30N4O3 |
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| Molecular Weight | 530.63 g/mol |
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| Exact Mass | 530.23 |
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| IUPAC Name | 3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[(3-phenoxyphenyl)methyl]imidazolidine-2,4-dione |
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| SMILES | CC1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1cccc(Oc2ccccc2)c1 |
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| InChI | InChI=1S/C33H30N4O3/c1-33(30-17-8-12-26-11-5-6-16-29(26)30)31(38)36(20-9-19-35-21-18-34-24-35)32(39)37(33)23-25-10-7-15-28(22-25)40-27-13-3-2-4-14-27/h2-8,10-18,21-22,24H,9,19-20,23H2,1H3 |
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| InChIKey | PPUPMAFZXZRFPN-UHFFFAOYSA-N |
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| XLogP | 6.60 |
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| TPSA | 67.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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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 | 530.63 |
| LogP ≤ 5 | 6.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydantoin', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[(3-phenoxyphenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of 3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[(3-phenoxyphenyl)methyl]imidazolidine-2,4-dione (CID 22466888) is 3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[(3-phenoxyphenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[(3-phenoxyphenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[(3-phenoxyphenyl)methyl]imidazolidine-2,4-dione is CC1(c2cccc3ccccc23)C(=O)N(CCCn2ccnc2)C(=O)N1Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[(3-phenoxyphenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is PPUPMAFZXZRFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O3/c1-33(30-17-8-12-26-11-5-6-16-29(26)30)31(38)36(20-9-19-35-21-18-34-24-35)32(39)37(33)23-25-10-7-15-28(22-25)40-27-13-3-2-4-14-27/h2-8,10-18,21-22,24H,9,19-20,23H2,1H3.
What are the key properties of 3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[(3-phenoxyphenyl)methyl]imidazolidine-2,4-dione?
3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[(3-phenoxyphenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 530.63 g/mol, XLogP of 6.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-yl-1-[(3-phenoxyphenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 22466888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).