About 2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid (PubChem CID 159290468) has the molecular formula C29H25ClN2O3
and a molecular weight of 484.98 g/mol. Its IUPAC name is 2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid.
Molecular Properties
| Compound Name | 2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid |
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| PubChem CID | 159290468 |
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| Molecular Formula | C29H25ClN2O3 |
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| Molecular Weight | 484.98 g/mol |
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| Exact Mass | 484.16 |
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| IUPAC Name | 2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid |
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| SMILES | Cc1cc(/C(CC(c2ccc(-c3ccc(C(=O)O)c(Cl)c3)cc2)c2ccccc2C)=N\O)ccn1 |
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| InChI | InChI=1S/C29H25ClN2O3/c1-18-5-3-4-6-24(18)26(17-28(32-35)23-13-14-31-19(2)15-23)21-9-7-20(8-10-21)22-11-12-25(29(33)34)27(30)16-22/h3-16,26,35H,17H2,1-2H3,(H,33,34)/b32-28- |
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| InChIKey | LAAYFLYFJFWCMN-BLCKFSMSSA-N |
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| XLogP | 7.12 |
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| TPSA | 82.78 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 484.98 |
| LogP ≤ 5 | 7.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid (CID 159290468) is 2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid is Cc1cc(/C(CC(c2ccc(-c3ccc(C(=O)O)c(Cl)c3)cc2)c2ccccc2C)=N\O)ccn1.
What is the InChIKey of 2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid?
The InChIKey is LAAYFLYFJFWCMN-BLCKFSMSSA-N. The full InChI is InChI=1S/C29H25ClN2O3/c1-18-5-3-4-6-24(18)26(17-28(32-35)23-13-14-31-19(2)15-23)21-9-7-20(8-10-21)22-11-12-25(29(33)34)27(30)16-22/h3-16,26,35H,17H2,1-2H3,(H,33,34)/b32-28-.
What are the key properties of 2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid?
2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid has a molecular weight of 484.98 g/mol, XLogP of 7.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid is sourced from PubChem (CID 159290468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).