About 3-(difluoromethyl)-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile
3-(difluoromethyl)-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile (PubChem CID 156695717) has the molecular formula C30H26F3N3O4
and a molecular weight of 549.55 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile.
Molecular Properties
| Compound Name | 3-(difluoromethyl)-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile |
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| PubChem CID | 156695717 |
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| Molecular Formula | C30H26F3N3O4 |
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| Molecular Weight | 549.55 g/mol |
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| Exact Mass | 549.19 |
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| IUPAC Name | 3-(difluoromethyl)-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile |
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| SMILES | COc1cc(C=C2C(=O)N(CCN3CCOCC3)c3ccc(F)cc32)ccc1Oc1ccc(C#N)cc1C(F)F |
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| InChI | InChI=1S/C30H26F3N3O4/c1-38-28-16-19(2-7-27(28)40-26-6-3-20(18-34)15-24(26)29(32)33)14-23-22-17-21(31)4-5-25(22)36(30(23)37)9-8-35-10-12-39-13-11-35/h2-7,14-17,29H,8-13H2,1H3 |
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| InChIKey | BCVCSYBJFHBAMH-UHFFFAOYSA-N |
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| XLogP | 5.66 |
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| TPSA | 75.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.55 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 0 |
| 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 3-(difluoromethyl)-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile?
The IUPAC name of 3-(difluoromethyl)-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile (CID 156695717) is 3-(difluoromethyl)-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile.
What is the SMILES notation for 3-(difluoromethyl)-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile?
The canonical SMILES for 3-(difluoromethyl)-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile is COc1cc(C=C2C(=O)N(CCN3CCOCC3)c3ccc(F)cc32)ccc1Oc1ccc(C#N)cc1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile?
The InChIKey is BCVCSYBJFHBAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O4/c1-38-28-16-19(2-7-27(28)40-26-6-3-20(18-34)15-24(26)29(32)33)14-23-22-17-21(31)4-5-25(22)36(30(23)37)9-8-35-10-12-39-13-11-35/h2-7,14-17,29H,8-13H2,1H3.
What are the key properties of 3-(difluoromethyl)-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile?
3-(difluoromethyl)-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile has a molecular weight of 549.55 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-[4-[[5-fluoro-1-(2-morpholin-4-ylethyl)-2-oxoindol-3-ylidene]methyl]-2-methoxyphenoxy]benzonitrile is sourced from PubChem (CID 156695717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).