About (E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;methanesulfonic acid
(E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;methanesulfonic acid (PubChem CID 118715139) has the molecular formula C23H27NO7S
and a molecular weight of 461.54 g/mol. Its IUPAC name is (E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;methanesulfonic acid.
Molecular Properties
| Compound Name | (E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;methanesulfonic acid |
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| PubChem CID | 118715139 |
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| Molecular Formula | C23H27NO7S |
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| Molecular Weight | 461.54 g/mol |
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| Exact Mass | 461.15 |
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| IUPAC Name | (E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;methanesulfonic acid |
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| SMILES | COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1N.CS(=O)(=O)O |
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| InChI | InChI=1S/C22H23NO4.CH4O3S/c1-22(2)12-11-16-19(25-3)10-7-15(21(16)27-22)18(24)8-5-14-6-9-20(26-4)17(23)13-14;1-5(2,3)4/h5-13H,23H2,1-4H3;1H3,(H,2,3,4)/b8-5+; |
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| InChIKey | OOMHBZZDIFIWKG-HAAWTFQLSA-N |
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| XLogP | 3.87 |
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| TPSA | 125.15 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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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 | 461.54 |
| LogP ≤ 5 | 3.87 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;methanesulfonic acid?
The IUPAC name of (E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;methanesulfonic acid (CID 118715139) is (E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;methanesulfonic acid.
What is the SMILES notation for (E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;methanesulfonic acid?
The canonical SMILES for (E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;methanesulfonic acid is COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1N.CS(=O)(=O)O.
What is the InChIKey of (E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;methanesulfonic acid?
The InChIKey is OOMHBZZDIFIWKG-HAAWTFQLSA-N. The full InChI is InChI=1S/C22H23NO4.CH4O3S/c1-22(2)12-11-16-19(25-3)10-7-15(21(16)27-22)18(24)8-5-14-6-9-20(26-4)17(23)13-14;1-5(2,3)4/h5-13H,23H2,1-4H3;1H3,(H,2,3,4)/b8-5+;.
What are the key properties of (E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;methanesulfonic acid?
(E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;methanesulfonic acid has a molecular weight of 461.54 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-amino-4-methoxyphenyl)-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one;methanesulfonic acid is sourced from PubChem (CID 118715139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).