About ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane
ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane (PubChem CID 144688338) has the molecular formula C35H41Cl2N3O5
and a molecular weight of 654.64 g/mol. Its IUPAC name is ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane.
Molecular Properties
| Compound Name | ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane |
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| PubChem CID | 144688338 |
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| Molecular Formula | C35H41Cl2N3O5 |
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| Molecular Weight | 654.64 g/mol |
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| Exact Mass | 653.24 |
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| IUPAC Name | ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane |
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| SMILES | CCC.CCOC(=O)CCCNC(=O)CN1C(=O)COC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1.Cc1ccc(C#N)cc1 |
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| InChI | InChI=1S/C24H26Cl2N2O5.C8H7N.C3H8/c1-2-32-22(31)4-3-13-27-20(29)14-28-21(30)15-33-24(17-7-11-19(26)12-8-17)23(28)16-5-9-18(25)10-6-16;1-7-2-4-8(6-9)5-3-7;1-3-2/h5-12,23-24H,2-4,13-15H2,1H3,(H,27,29);2-5H,1H3;3H2,1-2H3 |
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| InChIKey | JOZZOVBULDKEHS-UHFFFAOYSA-N |
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| XLogP | 7.38 |
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| TPSA | 108.73 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 654.64 |
| LogP ≤ 5 | 7.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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 ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane?
The IUPAC name of ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane (CID 144688338) is ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane.
What is the SMILES notation for ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane?
The canonical SMILES for ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane is CCC.CCOC(=O)CCCNC(=O)CN1C(=O)COC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1.Cc1ccc(C#N)cc1.
What is the InChIKey of ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane?
The InChIKey is JOZZOVBULDKEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O5.C8H7N.C3H8/c1-2-32-22(31)4-3-13-27-20(29)14-28-21(30)15-33-24(17-7-11-19(26)12-8-17)23(28)16-5-9-18(25)10-6-16;1-7-2-4-8(6-9)5-3-7;1-3-2/h5-12,23-24H,2-4,13-15H2,1H3,(H,27,29);2-5H,1H3;3H2,1-2H3.
What are the key properties of ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane?
ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane has a molecular weight of 654.64 g/mol, XLogP of 7.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2,3-bis(4-chlorophenyl)-5-oxomorpholin-4-yl]acetyl]amino]butanoate;4-methylbenzonitrile;propane is sourced from PubChem (CID 144688338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).