About 3-hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one
3-hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one (PubChem CID 5734444) has the molecular formula C25H29NO4
and a molecular weight of 407.50 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
Molecular Properties
| Compound Name | 3-hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one |
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| PubChem CID | 5734444 |
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| Molecular Formula | C25H29NO4 |
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| Molecular Weight | 407.50 g/mol |
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| Exact Mass | 407.21 |
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| IUPAC Name | (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione |
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| SMILES | CC1=CC=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)CCCOC)C3=CC=C(C=C3)C(C)C)/O |
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| InChI | InChI=1S/C25H29NO4/c1-16(2)18-10-12-19(13-11-18)22-21(23(27)20-8-6-17(3)7-9-20)24(28)25(29)26(22)14-5-15-30-4/h6-13,16,22,27H,5,14-15H2,1-4H3/b23-21+ |
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| InChIKey | UCURPSAFUOYXOG-XTQSDGFTSA-N |
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| XLogP | 4.70 |
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| TPSA | 66.80 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 30 |
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| Complexity | 640 |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 407.50 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one?
The IUPAC name of 3-hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one (CID 5734444) is (4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 3-hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one?
The canonical SMILES for 3-hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one is CC1=CC=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)CCCOC)C3=CC=C(C=C3)C(C)C)/O.
What is the InChIKey of 3-hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one?
The InChIKey is UCURPSAFUOYXOG-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H29NO4/c1-16(2)18-10-12-19(13-11-18)22-21(23(27)20-8-6-17(3)7-9-20)24(28)25(29)26(22)14-5-15-30-4/h6-13,16,22,27H,5,14-15H2,1-4H3/b23-21+.
What are the key properties of 3-hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one?
3-hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one has a molecular weight of 407.50 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(3-methoxypropyl)-4-(4-methylbenzoyl)-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one is sourced from PubChem (CID 5734444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).