About (E)-3-(2-chlorophenyl)-2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-enoic acid;hydrochloride
(E)-3-(2-chlorophenyl)-2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-enoic acid;hydrochloride (PubChem CID 141184391) has the molecular formula C25H21Cl2N3O4
and a molecular weight of 498.37 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-enoic acid;hydrochloride.
Molecular Properties
| Compound Name | (E)-3-(2-chlorophenyl)-2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-enoic acid;hydrochloride |
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| PubChem CID | 141184391 |
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| Molecular Formula | C25H21Cl2N3O4 |
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| Molecular Weight | 498.37 g/mol |
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| Exact Mass | 497.09 |
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| IUPAC Name | (E)-3-(2-chlorophenyl)-2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-enoic acid;hydrochloride |
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| SMILES | COc1cc2ncnc(Nc3ccc(/C(=C\c4ccccc4Cl)C(=O)O)cc3)c2cc1OC.Cl |
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| InChI | InChI=1S/C25H20ClN3O4.ClH/c1-32-22-12-19-21(13-23(22)33-2)27-14-28-24(19)29-17-9-7-15(8-10-17)18(25(30)31)11-16-5-3-4-6-20(16)26;/h3-14H,1-2H3,(H,30,31)(H,27,28,29);1H/b18-11+; |
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| InChIKey | HYWLKKPKMJYYFT-NWBUNABESA-N |
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| XLogP | 6.09 |
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| TPSA | 93.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 498.37 |
| LogP ≤ 5 | 6.09 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-(2-chlorophenyl)-2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-enoic acid;hydrochloride?
The IUPAC name of (E)-3-(2-chlorophenyl)-2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-enoic acid;hydrochloride (CID 141184391) is (E)-3-(2-chlorophenyl)-2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-3-(2-chlorophenyl)-2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-enoic acid;hydrochloride is COc1cc2ncnc(Nc3ccc(/C(=C\c4ccccc4Cl)C(=O)O)cc3)c2cc1OC.Cl.
What is the InChIKey of (E)-3-(2-chlorophenyl)-2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-enoic acid;hydrochloride?
The InChIKey is HYWLKKPKMJYYFT-NWBUNABESA-N. The full InChI is InChI=1S/C25H20ClN3O4.ClH/c1-32-22-12-19-21(13-23(22)33-2)27-14-28-24(19)29-17-9-7-15(8-10-17)18(25(30)31)11-16-5-3-4-6-20(16)26;/h3-14H,1-2H3,(H,30,31)(H,27,28,29);1H/b18-11+;.
What are the key properties of (E)-3-(2-chlorophenyl)-2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-enoic acid;hydrochloride?
(E)-3-(2-chlorophenyl)-2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-enoic acid;hydrochloride has a molecular weight of 498.37 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-2-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 141184391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).