About [4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate
[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate (PubChem CID 163435315) has the molecular formula C32H32FNO5
and a molecular weight of 529.61 g/mol. Its IUPAC name is [4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate.
Molecular Properties
| Compound Name | [4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate |
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| PubChem CID | 163435315 |
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| Molecular Formula | C32H32FNO5 |
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| Molecular Weight | 529.61 g/mol |
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| Exact Mass | 529.23 |
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| IUPAC Name | [4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate |
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| SMILES | CCCC(=O)Oc1c(OC)cc(/C=C2/C(C)=C(CCC(=O)Cc3ccccn3)c3cc(F)ccc32)cc1OC |
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| InChI | InChI=1S/C32H32FNO5/c1-5-8-31(36)39-32-29(37-3)16-21(17-30(32)38-4)15-27-20(2)25(28-18-22(33)10-12-26(27)28)13-11-24(35)19-23-9-6-7-14-34-23/h6-7,9-10,12,14-18H,5,8,11,13,19H2,1-4H3/b27-15- |
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| InChIKey | MSILKYUDFOWDGL-DICXZTSXSA-N |
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| XLogP | 6.86 |
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| TPSA | 74.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 529.61 |
| LogP ≤ 5 | 6.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate?
The IUPAC name of [4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate (CID 163435315) is [4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate.
What is the SMILES notation for [4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate?
The canonical SMILES for [4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate is CCCC(=O)Oc1c(OC)cc(/C=C2/C(C)=C(CCC(=O)Cc3ccccn3)c3cc(F)ccc32)cc1OC.
What is the InChIKey of [4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate?
The InChIKey is MSILKYUDFOWDGL-DICXZTSXSA-N. The full InChI is InChI=1S/C32H32FNO5/c1-5-8-31(36)39-32-29(37-3)16-21(17-30(32)38-4)15-27-20(2)25(28-18-22(33)10-12-26(27)28)13-11-24(35)19-23-9-6-7-14-34-23/h6-7,9-10,12,14-18H,5,8,11,13,19H2,1-4H3/b27-15-.
What are the key properties of [4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate?
[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate has a molecular weight of 529.61 g/mol, XLogP of 6.86, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate is sourced from PubChem (CID 163435315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).