About (Z)-2-[(4-chlorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid
(Z)-2-[(4-chlorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid (PubChem CID 53475075) has the molecular formula C29H22ClN3O3
and a molecular weight of 495.97 g/mol. Its IUPAC name is (Z)-2-[(4-chlorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid.
Molecular Properties
| Compound Name | (Z)-2-[(4-chlorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid |
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| PubChem CID | 53475075 |
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| Molecular Formula | C29H22ClN3O3 |
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| Molecular Weight | 495.97 g/mol |
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| Exact Mass | 495.13 |
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| IUPAC Name | (Z)-2-[(4-chlorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid |
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| SMILES | O=C(O)/C(=C\N=C(/c1ccccc1)c1ccccc1NC(=O)c1ccccn1)Cc1ccc(Cl)cc1 |
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| InChI | InChI=1S/C29H22ClN3O3/c30-23-15-13-20(14-16-23)18-22(29(35)36)19-32-27(21-8-2-1-3-9-21)24-10-4-5-11-25(24)33-28(34)26-12-6-7-17-31-26/h1-17,19H,18H2,(H,33,34)(H,35,36)/b22-19-,32-27+ |
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| InChIKey | VDXJGUJASWXDDI-RDAPDEACSA-N |
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| XLogP | 6.04 |
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| TPSA | 91.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 495.97 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-2-[(4-chlorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid?
The IUPAC name of (Z)-2-[(4-chlorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid (CID 53475075) is (Z)-2-[(4-chlorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-[(4-chlorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid?
The canonical SMILES for (Z)-2-[(4-chlorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid is O=C(O)/C(=C\N=C(/c1ccccc1)c1ccccc1NC(=O)c1ccccn1)Cc1ccc(Cl)cc1.
What is the InChIKey of (Z)-2-[(4-chlorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid?
The InChIKey is VDXJGUJASWXDDI-RDAPDEACSA-N. The full InChI is InChI=1S/C29H22ClN3O3/c30-23-15-13-20(14-16-23)18-22(29(35)36)19-32-27(21-8-2-1-3-9-21)24-10-4-5-11-25(24)33-28(34)26-12-6-7-17-31-26/h1-17,19H,18H2,(H,33,34)(H,35,36)/b22-19-,32-27+.
What are the key properties of (Z)-2-[(4-chlorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid?
(Z)-2-[(4-chlorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid has a molecular weight of 495.97 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(4-chlorophenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid is sourced from PubChem (CID 53475075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).