About 2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid (PubChem CID 67145860) has the molecular formula C30H25FN2O4
and a molecular weight of 496.54 g/mol. Its IUPAC name is 2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid.
Molecular Properties
| Compound Name | 2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid |
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| PubChem CID | 67145860 |
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| Molecular Formula | C30H25FN2O4 |
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| Molecular Weight | 496.54 g/mol |
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| Exact Mass | 496.18 |
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| IUPAC Name | 2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid |
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| SMILES | Cc1cc(OC/C=C(\c2ccc(F)cc2)c2ccc(C#CCn3cccn3)cc2)ccc1OCC(=O)O |
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| InChI | InChI=1S/C30H25FN2O4/c1-22-20-27(13-14-29(22)37-21-30(34)35)36-19-15-28(25-9-11-26(31)12-10-25)24-7-5-23(6-8-24)4-2-17-33-18-3-16-32-33/h3,5-16,18,20H,17,19,21H2,1H3,(H,34,35)/b28-15- |
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| InChIKey | CFBODSMPYWFDKO-MBTHVWNTSA-N |
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| XLogP | 5.36 |
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| TPSA | 73.58 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.54 |
| LogP ≤ 5 | 5.36 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid (CID 67145860) is 2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid is Cc1cc(OC/C=C(\c2ccc(F)cc2)c2ccc(C#CCn3cccn3)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?
The InChIKey is CFBODSMPYWFDKO-MBTHVWNTSA-N. The full InChI is InChI=1S/C30H25FN2O4/c1-22-20-27(13-14-29(22)37-21-30(34)35)36-19-15-28(25-9-11-26(31)12-10-25)24-7-5-23(6-8-24)4-2-17-33-18-3-16-32-33/h3,5-16,18,20H,17,19,21H2,1H3,(H,34,35)/b28-15-.
What are the key properties of 2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid?
2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid has a molecular weight of 496.54 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-(3-pyrazol-1-ylprop-1-ynyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 67145860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).