About (E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
(E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 26338922) has the molecular formula C31H29FN2O3
and a molecular weight of 496.58 g/mol. Its IUPAC name is (E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide |
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| PubChem CID | 26338922 |
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| Molecular Formula | C31H29FN2O3 |
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| Molecular Weight | 496.58 g/mol |
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| Exact Mass | 496.22 |
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| IUPAC Name | (E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide |
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| SMILES | COc1ccc(/C=C/C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)cc1 |
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| InChI | InChI=1S/C31H29FN2O3/c1-36-29-12-7-24(8-13-29)9-14-31(35)34(22-26-15-18-33-19-16-26)23-27-3-2-4-30(21-27)37-20-17-25-5-10-28(32)11-6-25/h2-16,18-19,21H,17,20,22-23H2,1H3/b14-9+ |
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| InChIKey | ASQFTSNAXNCSOR-NTEUORMPSA-N |
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| XLogP | 6.09 |
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| TPSA | 51.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.58 |
| LogP ≤ 5 | 6.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 26338922) is (E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide is COc1ccc(/C=C/C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(F)cc3)c2)cc1.
What is the InChIKey of (E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The InChIKey is ASQFTSNAXNCSOR-NTEUORMPSA-N. The full InChI is InChI=1S/C31H29FN2O3/c1-36-29-12-7-24(8-13-29)9-14-31(35)34(22-26-15-18-33-19-16-26)23-27-3-2-4-30(21-27)37-20-17-25-5-10-28(32)11-6-25/h2-16,18-19,21H,17,20,22-23H2,1H3/b14-9+.
What are the key properties of (E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
(E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 496.58 g/mol, XLogP of 6.09, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 26338922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).