About 3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal
3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal (PubChem CID 88512527) has the molecular formula C18H24N2O7
and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal.
Molecular Properties
| Compound Name | 3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal |
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| PubChem CID | 88512527 |
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| Molecular Formula | C18H24N2O7 |
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| Molecular Weight | 380.40 g/mol |
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| Exact Mass | 380.16 |
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| IUPAC Name | 3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal |
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| SMILES | CCO/C(=C\OCCC=O)CNC1c2cc([N+](=O)[O-])ccc2OC(C)C1O |
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| InChI | InChI=1S/C18H24N2O7/c1-3-26-14(11-25-8-4-7-21)10-19-17-15-9-13(20(23)24)5-6-16(15)27-12(2)18(17)22/h5-7,9,11-12,17-19,22H,3-4,8,10H2,1-2H3/b14-11- |
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| InChIKey | CSMQHYATOOWUJJ-KAMYIIQDSA-N |
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| XLogP | 1.85 |
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| TPSA | 120.16 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 27 |
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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 | 1.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal?
The IUPAC name of 3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal (CID 88512527) is 3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal.
What is the SMILES notation for 3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal?
The canonical SMILES for 3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal is CCO/C(=C\OCCC=O)CNC1c2cc([N+](=O)[O-])ccc2OC(C)C1O.
What is the InChIKey of 3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal?
The InChIKey is CSMQHYATOOWUJJ-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H24N2O7/c1-3-26-14(11-25-8-4-7-21)10-19-17-15-9-13(20(23)24)5-6-16(15)27-12(2)18(17)22/h5-7,9,11-12,17-19,22H,3-4,8,10H2,1-2H3/b14-11-.
What are the key properties of 3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal?
3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal has a molecular weight of 380.40 g/mol, XLogP of 1.85, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-ethoxy-3-[(3-hydroxy-2-methyl-6-nitro-3,4-dihydro-2H-chromen-4-yl)amino]prop-1-enoxy]propanal is sourced from PubChem (CID 88512527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).