About 3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide
3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide (PubChem CID 68774808) has the molecular formula C29H34N2O7
and a molecular weight of 522.60 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | 3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide |
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| PubChem CID | 68774808 |
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| Molecular Formula | C29H34N2O7 |
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| Molecular Weight | 522.60 g/mol |
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| Exact Mass | 522.24 |
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| IUPAC Name | 3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide |
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| SMILES | COc1ccc(C=C(C(N)=O)c2ccc(OCC(O)CNCC(OC)Oc3ccccc3)cc2)c(OC)c1 |
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| InChI | InChI=1S/C29H34N2O7/c1-34-25-14-11-21(27(16-25)35-2)15-26(29(30)33)20-9-12-23(13-10-20)37-19-22(32)17-31-18-28(36-3)38-24-7-5-4-6-8-24/h4-16,22,28,31-32H,17-19H2,1-3H3,(H2,30,33) |
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| InChIKey | AJJCJBVXTHLDBY-UHFFFAOYSA-N |
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| XLogP | 3.11 |
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| TPSA | 121.50 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 522.60 |
| LogP ≤ 5 | 3.11 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide (CID 68774808) is 3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide is COc1ccc(C=C(C(N)=O)c2ccc(OCC(O)CNCC(OC)Oc3ccccc3)cc2)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide?
The InChIKey is AJJCJBVXTHLDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O7/c1-34-25-14-11-21(27(16-25)35-2)15-26(29(30)33)20-9-12-23(13-10-20)37-19-22(32)17-31-18-28(36-3)38-24-7-5-4-6-8-24/h4-16,22,28,31-32H,17-19H2,1-3H3,(H2,30,33).
What are the key properties of 3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide?
3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide has a molecular weight of 522.60 g/mol, XLogP of 3.11, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 68774808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).