About (E)-1-(3-methoxyphenyl)-3-[4-[(E)-1-naphthalen-1-ylethylideneamino]oxyphenyl]prop-2-en-1-one
(E)-1-(3-methoxyphenyl)-3-[4-[(E)-1-naphthalen-1-ylethylideneamino]oxyphenyl]prop-2-en-1-one (PubChem CID 171354390) has the molecular formula C28H23NO3
and a molecular weight of 421.50 g/mol. Its IUPAC name is (E)-1-(3-methoxyphenyl)-3-[4-[(E)-1-naphthalen-1-ylethylideneamino]oxyphenyl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-(3-methoxyphenyl)-3-[4-[(E)-1-naphthalen-1-ylethylideneamino]oxyphenyl]prop-2-en-1-one |
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| PubChem CID | 171354390 |
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| Molecular Formula | C28H23NO3 |
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| Molecular Weight | 421.50 g/mol |
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| Exact Mass | 421.17 |
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| IUPAC Name | (E)-1-(3-methoxyphenyl)-3-[4-[(E)-1-naphthalen-1-ylethylideneamino]oxyphenyl]prop-2-en-1-one |
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| SMILES | COc1cccc(C(=O)/C=C/c2ccc(O/N=C(\C)c3cccc4ccccc34)cc2)c1 |
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| InChI | InChI=1S/C28H23NO3/c1-20(26-12-6-8-22-7-3-4-11-27(22)26)29-32-24-16-13-21(14-17-24)15-18-28(30)23-9-5-10-25(19-23)31-2/h3-19H,1-2H3/b18-15+,29-20+ |
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| InChIKey | UBFCJFYFVUYBRC-JSDBNSJWSA-N |
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| XLogP | 6.55 |
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| TPSA | 47.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 421.50 |
| LogP ≤ 5 | 6.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)-1-(3-methoxyphenyl)-3-[4-[(E)-1-naphthalen-1-ylethylideneamino]oxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3-methoxyphenyl)-3-[4-[(E)-1-naphthalen-1-ylethylideneamino]oxyphenyl]prop-2-en-1-one (CID 171354390) is (E)-1-(3-methoxyphenyl)-3-[4-[(E)-1-naphthalen-1-ylethylideneamino]oxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-methoxyphenyl)-3-[4-[(E)-1-naphthalen-1-ylethylideneamino]oxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-methoxyphenyl)-3-[4-[(E)-1-naphthalen-1-ylethylideneamino]oxyphenyl]prop-2-en-1-one is COc1cccc(C(=O)/C=C/c2ccc(O/N=C(\C)c3cccc4ccccc34)cc2)c1.
What is the InChIKey of (E)-1-(3-methoxyphenyl)-3-[4-[(E)-1-naphthalen-1-ylethylideneamino]oxyphenyl]prop-2-en-1-one?
The InChIKey is UBFCJFYFVUYBRC-JSDBNSJWSA-N. The full InChI is InChI=1S/C28H23NO3/c1-20(26-12-6-8-22-7-3-4-11-27(22)26)29-32-24-16-13-21(14-17-24)15-18-28(30)23-9-5-10-25(19-23)31-2/h3-19H,1-2H3/b18-15+,29-20+.
What are the key properties of (E)-1-(3-methoxyphenyl)-3-[4-[(E)-1-naphthalen-1-ylethylideneamino]oxyphenyl]prop-2-en-1-one?
(E)-1-(3-methoxyphenyl)-3-[4-[(E)-1-naphthalen-1-ylethylideneamino]oxyphenyl]prop-2-en-1-one has a molecular weight of 421.50 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-methoxyphenyl)-3-[4-[(E)-1-naphthalen-1-ylethylideneamino]oxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 171354390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).