About 4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one
4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one (PubChem CID 145048892) has the molecular formula C24H29Cl2N3O3
and a molecular weight of 478.42 g/mol. Its IUPAC name is 4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one.
Molecular Properties
| Compound Name | 4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one |
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| PubChem CID | 145048892 |
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| Molecular Formula | C24H29Cl2N3O3 |
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| Molecular Weight | 478.42 g/mol |
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| Exact Mass | 477.16 |
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| IUPAC Name | 4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one |
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| SMILES | CN(C)C/C=C/C(=O)N1CCN(C)CC1.O=Cc1cc(-c2ccccc2Cl)c(Cl)cc1O |
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| InChI | InChI=1S/C13H8Cl2O2.C11H21N3O/c14-11-4-2-1-3-9(11)10-5-8(7-16)13(17)6-12(10)15;1-12(2)6-4-5-11(15)14-9-7-13(3)8-10-14/h1-7,17H;4-5H,6-10H2,1-3H3/b;5-4+ |
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| InChIKey | AXLVJOKIBKOXAB-RCKHEGBHSA-N |
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| XLogP | 4.06 |
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| TPSA | 64.09 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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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 | 478.42 |
| LogP ≤ 5 | 4.06 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
The IUPAC name of 4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one (CID 145048892) is 4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one.
What is the SMILES notation for 4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
The canonical SMILES for 4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCN(C)CC1.O=Cc1cc(-c2ccccc2Cl)c(Cl)cc1O.
What is the InChIKey of 4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
The InChIKey is AXLVJOKIBKOXAB-RCKHEGBHSA-N. The full InChI is InChI=1S/C13H8Cl2O2.C11H21N3O/c14-11-4-2-1-3-9(11)10-5-8(7-16)13(17)6-12(10)15;1-12(2)6-4-5-11(15)14-9-7-13(3)8-10-14/h1-7,17H;4-5H,6-10H2,1-3H3/b;5-4+.
What are the key properties of 4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one has a molecular weight of 478.42 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2-chlorophenyl)-2-hydroxybenzaldehyde;(E)-4-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 145048892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).