About 2-[3-[2-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1-(4-phenylphenyl)ethenyl]amino]oxyethoxy]-2-fluorophenyl]acetic acid
2-[3-[2-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1-(4-phenylphenyl)ethenyl]amino]oxyethoxy]-2-fluorophenyl]acetic acid (PubChem CID 91569027) has the molecular formula C29H29FN2O4
and a molecular weight of 488.56 g/mol. Its IUPAC name is 2-[3-[2-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1-(4-phenylphenyl)ethenyl]amino]oxyethoxy]-2-fluorophenyl]acetic acid.
Molecular Properties
| Compound Name | 2-[3-[2-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1-(4-phenylphenyl)ethenyl]amino]oxyethoxy]-2-fluorophenyl]acetic acid |
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| PubChem CID | 91569027 |
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| Molecular Formula | C29H29FN2O4 |
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| Molecular Weight | 488.56 g/mol |
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| Exact Mass | 488.21 |
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| IUPAC Name | 2-[3-[2-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1-(4-phenylphenyl)ethenyl]amino]oxyethoxy]-2-fluorophenyl]acetic acid |
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| SMILES | O=C(O)Cc1cccc(OCCONC(=CN2CC=CCC2)c2ccc(-c3ccccc3)cc2)c1F |
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| InChI | InChI=1S/C29H29FN2O4/c30-29-25(20-28(33)34)10-7-11-27(29)35-18-19-36-31-26(21-32-16-5-2-6-17-32)24-14-12-23(13-15-24)22-8-3-1-4-9-22/h1-5,7-15,21,31H,6,16-20H2,(H,33,34) |
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| InChIKey | UPHPERWTEFYZDF-UHFFFAOYSA-N |
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| XLogP | 5.28 |
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| TPSA | 71.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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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 | 488.56 |
| LogP ≤ 5 | 5.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[3-[2-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1-(4-phenylphenyl)ethenyl]amino]oxyethoxy]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1-(4-phenylphenyl)ethenyl]amino]oxyethoxy]-2-fluorophenyl]acetic acid (CID 91569027) is 2-[3-[2-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1-(4-phenylphenyl)ethenyl]amino]oxyethoxy]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1-(4-phenylphenyl)ethenyl]amino]oxyethoxy]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1-(4-phenylphenyl)ethenyl]amino]oxyethoxy]-2-fluorophenyl]acetic acid is O=C(O)Cc1cccc(OCCONC(=CN2CC=CCC2)c2ccc(-c3ccccc3)cc2)c1F.
What is the InChIKey of 2-[3-[2-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1-(4-phenylphenyl)ethenyl]amino]oxyethoxy]-2-fluorophenyl]acetic acid?
The InChIKey is UPHPERWTEFYZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O4/c30-29-25(20-28(33)34)10-7-11-27(29)35-18-19-36-31-26(21-32-16-5-2-6-17-32)24-14-12-23(13-15-24)22-8-3-1-4-9-22/h1-5,7-15,21,31H,6,16-20H2,(H,33,34).
What are the key properties of 2-[3-[2-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1-(4-phenylphenyl)ethenyl]amino]oxyethoxy]-2-fluorophenyl]acetic acid?
2-[3-[2-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1-(4-phenylphenyl)ethenyl]amino]oxyethoxy]-2-fluorophenyl]acetic acid has a molecular weight of 488.56 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[2-(3,6-dihydro-2H-pyridin-1-yl)-1-(4-phenylphenyl)ethenyl]amino]oxyethoxy]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 91569027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).