About (4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate
(4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate (PubChem CID 163388780) has the molecular formula C21H19NO7
and a molecular weight of 397.38 g/mol. Its IUPAC name is (4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate.
Molecular Properties
| Compound Name | (4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate |
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| PubChem CID | 163388780 |
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| Molecular Formula | C21H19NO7 |
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| Molecular Weight | 397.38 g/mol |
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| Exact Mass | 397.12 |
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| IUPAC Name | (4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate |
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| SMILES | C=C(/C=C\C(=C)C(=O)OC(=C)/C=C\C(=C)C(=O)Oc1ccc([N+](=O)[O-])cc1)OC |
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| InChI | InChI=1S/C21H19NO7/c1-14(6-8-16(3)27-5)20(23)28-17(4)9-7-15(2)21(24)29-19-12-10-18(11-13-19)22(25)26/h6-13H,1-4H2,5H3/b8-6-,9-7- |
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| InChIKey | YDZGWEJPTTZNNE-VRHVFUOLSA-N |
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| XLogP | 3.94 |
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| TPSA | 104.97 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 29 |
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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 | 397.38 |
| LogP ≤ 5 | 3.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate?
The IUPAC name of (4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate (CID 163388780) is (4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate.
What is the SMILES notation for (4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate?
The canonical SMILES for (4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate is C=C(/C=C\C(=C)C(=O)OC(=C)/C=C\C(=C)C(=O)Oc1ccc([N+](=O)[O-])cc1)OC.
What is the InChIKey of (4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate?
The InChIKey is YDZGWEJPTTZNNE-VRHVFUOLSA-N. The full InChI is InChI=1S/C21H19NO7/c1-14(6-8-16(3)27-5)20(23)28-17(4)9-7-15(2)21(24)29-19-12-10-18(11-13-19)22(25)26/h6-13H,1-4H2,5H3/b8-6-,9-7-.
What are the key properties of (4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate?
(4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate has a molecular weight of 397.38 g/mol, XLogP of 3.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (3Z)-5-[(3Z)-5-methoxy-2-methylidenehexa-3,5-dienoyl]oxy-2-methylidenehexa-3,5-dienoate is sourced from PubChem (CID 163388780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).