About [4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate
[4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate (PubChem CID 66742696) has the molecular formula C29H34N2O4
and a molecular weight of 474.60 g/mol. Its IUPAC name is [4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate.
Molecular Properties
| Compound Name | [4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate |
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| PubChem CID | 66742696 |
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| Molecular Formula | C29H34N2O4 |
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| Molecular Weight | 474.60 g/mol |
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| Exact Mass | 474.25 |
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| IUPAC Name | [4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate |
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| SMILES | CC(C)C(N)C(=O)Oc1ccc(C=CC(=O)C2CCCC(=Cc3ccc(N(C)C)cc3)C2=O)cc1 |
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| InChI | InChI=1S/C29H34N2O4/c1-19(2)27(30)29(34)35-24-15-10-20(11-16-24)12-17-26(32)25-7-5-6-22(28(25)33)18-21-8-13-23(14-9-21)31(3)4/h8-19,25,27H,5-7,30H2,1-4H3 |
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| InChIKey | YJOUUQVXOUSNMD-UHFFFAOYSA-N |
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| XLogP | 4.68 |
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| TPSA | 89.70 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 474.60 |
| LogP ≤ 5 | 4.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate?
The IUPAC name of [4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate (CID 66742696) is [4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate.
What is the SMILES notation for [4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate?
The canonical SMILES for [4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)Oc1ccc(C=CC(=O)C2CCCC(=Cc3ccc(N(C)C)cc3)C2=O)cc1.
What is the InChIKey of [4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate?
The InChIKey is YJOUUQVXOUSNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-19(2)27(30)29(34)35-24-15-10-20(11-16-24)12-17-26(32)25-7-5-6-22(28(25)33)18-21-8-13-23(14-9-21)31(3)4/h8-19,25,27H,5-7,30H2,1-4H3.
What are the key properties of [4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate?
[4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate has a molecular weight of 474.60 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 66742696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).