About [(E)-3-(2-chlorophenyl)-2-ethynylbut-2-enyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
[(E)-3-(2-chlorophenyl)-2-ethynylbut-2-enyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 22795613) has the molecular formula C22H25ClO2
and a molecular weight of 356.89 g/mol. Its IUPAC name is [(E)-3-(2-chlorophenyl)-2-ethynylbut-2-enyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
Molecular Properties
| Compound Name | [(E)-3-(2-chlorophenyl)-2-ethynylbut-2-enyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate |
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| PubChem CID | 22795613 |
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| Molecular Formula | C22H25ClO2 |
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| Molecular Weight | 356.89 g/mol |
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| Exact Mass | 356.15 |
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| IUPAC Name | [(E)-3-(2-chlorophenyl)-2-ethynylbut-2-enyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate |
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| SMILES | C#C/C(COC(=O)C1C(C=C(C)C)C1(C)C)=C(/C)c1ccccc1Cl |
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| InChI | InChI=1S/C22H25ClO2/c1-7-16(15(4)17-10-8-9-11-19(17)23)13-25-21(24)20-18(12-14(2)3)22(20,5)6/h1,8-12,18,20H,13H2,2-6H3/b16-15+ |
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| InChIKey | OFPYGOSNXKHAOQ-FOCLMDBBSA-N |
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| XLogP | 5.53 |
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| TPSA | 26.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 25 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 356.89 |
| LogP ≤ 5 | 5.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(E)-3-(2-chlorophenyl)-2-ethynylbut-2-enyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of [(E)-3-(2-chlorophenyl)-2-ethynylbut-2-enyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 22795613) is [(E)-3-(2-chlorophenyl)-2-ethynylbut-2-enyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [(E)-3-(2-chlorophenyl)-2-ethynylbut-2-enyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for [(E)-3-(2-chlorophenyl)-2-ethynylbut-2-enyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is C#C/C(COC(=O)C1C(C=C(C)C)C1(C)C)=C(/C)c1ccccc1Cl.
What is the InChIKey of [(E)-3-(2-chlorophenyl)-2-ethynylbut-2-enyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is OFPYGOSNXKHAOQ-FOCLMDBBSA-N. The full InChI is InChI=1S/C22H25ClO2/c1-7-16(15(4)17-10-8-9-11-19(17)23)13-25-21(24)20-18(12-14(2)3)22(20,5)6/h1,8-12,18,20H,13H2,2-6H3/b16-15+.
What are the key properties of [(E)-3-(2-chlorophenyl)-2-ethynylbut-2-enyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
[(E)-3-(2-chlorophenyl)-2-ethynylbut-2-enyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 356.89 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(2-chlorophenyl)-2-ethynylbut-2-enyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 22795613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).