About [(E)-2-[8-[(E)-4-methoxy-1-propanoyloxybut-1-en-2-yl]-4,6-dinitrodibenzofuran-2-yl]but-1-enyl] propanoate
[(E)-2-[8-[(E)-4-methoxy-1-propanoyloxybut-1-en-2-yl]-4,6-dinitrodibenzofuran-2-yl]but-1-enyl] propanoate (PubChem CID 130271914) has the molecular formula C27H28N2O10
and a molecular weight of 540.53 g/mol. Its IUPAC name is [(E)-2-[8-[(E)-4-methoxy-1-propanoyloxybut-1-en-2-yl]-4,6-dinitrodibenzofuran-2-yl]but-1-enyl] propanoate.
Molecular Properties
| Compound Name | [(E)-2-[8-[(E)-4-methoxy-1-propanoyloxybut-1-en-2-yl]-4,6-dinitrodibenzofuran-2-yl]but-1-enyl] propanoate |
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| PubChem CID | 130271914 |
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| Molecular Formula | C27H28N2O10 |
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| Molecular Weight | 540.53 g/mol |
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| Exact Mass | 540.17 |
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| IUPAC Name | [(E)-2-[8-[(E)-4-methoxy-1-propanoyloxybut-1-en-2-yl]-4,6-dinitrodibenzofuran-2-yl]but-1-enyl] propanoate |
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| SMILES | CCC(=O)O/C=C(\CC)c1cc([N+](=O)[O-])c2oc3c([N+](=O)[O-])cc(/C(=C/OC(=O)CC)CCOC)cc3c2c1 |
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| InChI | InChI=1S/C27H28N2O10/c1-5-16(14-37-24(30)6-2)18-10-20-21-11-19(17(8-9-36-4)15-38-25(31)7-3)13-23(29(34)35)27(21)39-26(20)22(12-18)28(32)33/h10-15H,5-9H2,1-4H3/b16-14+,17-15+ |
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| InChIKey | ZXUNVTMZAYARHO-YXLFCKQPSA-N |
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| XLogP | 6.44 |
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| TPSA | 161.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 12 |
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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 | 540.53 |
| LogP ≤ 5 | 6.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 [(E)-2-[8-[(E)-4-methoxy-1-propanoyloxybut-1-en-2-yl]-4,6-dinitrodibenzofuran-2-yl]but-1-enyl] propanoate?
The IUPAC name of [(E)-2-[8-[(E)-4-methoxy-1-propanoyloxybut-1-en-2-yl]-4,6-dinitrodibenzofuran-2-yl]but-1-enyl] propanoate (CID 130271914) is [(E)-2-[8-[(E)-4-methoxy-1-propanoyloxybut-1-en-2-yl]-4,6-dinitrodibenzofuran-2-yl]but-1-enyl] propanoate.
What is the SMILES notation for [(E)-2-[8-[(E)-4-methoxy-1-propanoyloxybut-1-en-2-yl]-4,6-dinitrodibenzofuran-2-yl]but-1-enyl] propanoate?
The canonical SMILES for [(E)-2-[8-[(E)-4-methoxy-1-propanoyloxybut-1-en-2-yl]-4,6-dinitrodibenzofuran-2-yl]but-1-enyl] propanoate is CCC(=O)O/C=C(\CC)c1cc([N+](=O)[O-])c2oc3c([N+](=O)[O-])cc(/C(=C/OC(=O)CC)CCOC)cc3c2c1.
What is the InChIKey of [(E)-2-[8-[(E)-4-methoxy-1-propanoyloxybut-1-en-2-yl]-4,6-dinitrodibenzofuran-2-yl]but-1-enyl] propanoate?
The InChIKey is ZXUNVTMZAYARHO-YXLFCKQPSA-N. The full InChI is InChI=1S/C27H28N2O10/c1-5-16(14-37-24(30)6-2)18-10-20-21-11-19(17(8-9-36-4)15-38-25(31)7-3)13-23(29(34)35)27(21)39-26(20)22(12-18)28(32)33/h10-15H,5-9H2,1-4H3/b16-14+,17-15+.
What are the key properties of [(E)-2-[8-[(E)-4-methoxy-1-propanoyloxybut-1-en-2-yl]-4,6-dinitrodibenzofuran-2-yl]but-1-enyl] propanoate?
[(E)-2-[8-[(E)-4-methoxy-1-propanoyloxybut-1-en-2-yl]-4,6-dinitrodibenzofuran-2-yl]but-1-enyl] propanoate has a molecular weight of 540.53 g/mol, XLogP of 6.44, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[8-[(E)-4-methoxy-1-propanoyloxybut-1-en-2-yl]-4,6-dinitrodibenzofuran-2-yl]but-1-enyl] propanoate is sourced from PubChem (CID 130271914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).