About (Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid
(Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid (PubChem CID 53475166) has the molecular formula C30H25N3O3
and a molecular weight of 475.55 g/mol. Its IUPAC name is (Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid.
Molecular Properties
| Compound Name | (Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid |
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| PubChem CID | 53475166 |
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| Molecular Formula | C30H25N3O3 |
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| Molecular Weight | 475.55 g/mol |
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| Exact Mass | 475.19 |
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| IUPAC Name | (Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid |
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| SMILES | Cc1ccc(C/C(=C/N=C(\c2ccccc2)c2ccccc2NC(=O)c2ccccn2)C(=O)O)cc1 |
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| InChI | InChI=1S/C30H25N3O3/c1-21-14-16-22(17-15-21)19-24(30(35)36)20-32-28(23-9-3-2-4-10-23)25-11-5-6-12-26(25)33-29(34)27-13-7-8-18-31-27/h2-18,20H,19H2,1H3,(H,33,34)(H,35,36)/b24-20-,32-28+ |
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| InChIKey | OEMHFRPDZBCKGG-VCNIZDLLSA-N |
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| XLogP | 5.69 |
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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 | 475.55 |
| LogP ≤ 5 | 5.69 |
| 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-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid?
The IUPAC name of (Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid (CID 53475166) is (Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid?
The canonical SMILES for (Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid is Cc1ccc(C/C(=C/N=C(\c2ccccc2)c2ccccc2NC(=O)c2ccccn2)C(=O)O)cc1.
What is the InChIKey of (Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid?
The InChIKey is OEMHFRPDZBCKGG-VCNIZDLLSA-N. The full InChI is InChI=1S/C30H25N3O3/c1-21-14-16-22(17-15-21)19-24(30(35)36)20-32-28(23-9-3-2-4-10-23)25-11-5-6-12-26(25)33-29(34)27-13-7-8-18-31-27/h2-18,20H,19H2,1H3,(H,33,34)(H,35,36)/b24-20-,32-28+.
What are the key properties of (Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid?
(Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid has a molecular weight of 475.55 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(4-methylphenyl)methyl]-3-[[phenyl-[2-(pyridine-2-carbonylamino)phenyl]methylidene]amino]prop-2-enoic acid is sourced from PubChem (CID 53475166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).