About 2-[4-(diisocyanomethylidene)-2-(2-hydroxyethoxy)-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
2-[4-(diisocyanomethylidene)-2-(2-hydroxyethoxy)-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 159003777) has the molecular formula C20H20N4O4
and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-[4-(diisocyanomethylidene)-2-(2-hydroxyethoxy)-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile.
Molecular Properties
| Compound Name | 2-[4-(diisocyanomethylidene)-2-(2-hydroxyethoxy)-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile |
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| PubChem CID | 159003777 |
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| Molecular Formula | C20H20N4O4 |
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| Molecular Weight | 380.40 g/mol |
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| Exact Mass | 380.15 |
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| IUPAC Name | 2-[4-(diisocyanomethylidene)-2-(2-hydroxyethoxy)-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile |
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| SMILES | [C-]#[N+]C([N+]#[C-])=c1cc(OCCO)c(=C(C#N)C#N)cc1OCCOC(C)(C)C |
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| InChI | InChI=1S/C20H20N4O4/c1-20(2,3)28-9-8-27-18-10-15(14(12-21)13-22)17(26-7-6-25)11-16(18)19(23-4)24-5/h10-11,25H,6-9H2,1-3H3 |
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| InChIKey | SVMLCSOFSGNESK-UHFFFAOYSA-N |
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| XLogP | 1.35 |
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| TPSA | 104.22 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 380.40 |
| LogP ≤ 5 | 1.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-(diisocyanomethylidene)-2-(2-hydroxyethoxy)-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[4-(diisocyanomethylidene)-2-(2-hydroxyethoxy)-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 159003777) is 2-[4-(diisocyanomethylidene)-2-(2-hydroxyethoxy)-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-(diisocyanomethylidene)-2-(2-hydroxyethoxy)-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-(diisocyanomethylidene)-2-(2-hydroxyethoxy)-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=c1cc(OCCO)c(=C(C#N)C#N)cc1OCCOC(C)(C)C.
What is the InChIKey of 2-[4-(diisocyanomethylidene)-2-(2-hydroxyethoxy)-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is SVMLCSOFSGNESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-20(2,3)28-9-8-27-18-10-15(14(12-21)13-22)17(26-7-6-25)11-16(18)19(23-4)24-5/h10-11,25H,6-9H2,1-3H3.
What are the key properties of 2-[4-(diisocyanomethylidene)-2-(2-hydroxyethoxy)-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile?
2-[4-(diisocyanomethylidene)-2-(2-hydroxyethoxy)-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 380.40 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diisocyanomethylidene)-2-(2-hydroxyethoxy)-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]cyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 159003777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).