About 2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid
2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid (PubChem CID 161234578) has the molecular formula C38H34N2O7S
and a molecular weight of 662.76 g/mol. Its IUPAC name is 2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid.
Molecular Properties
| Compound Name | 2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid |
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| PubChem CID | 161234578 |
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| Molecular Formula | C38H34N2O7S |
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| Molecular Weight | 662.76 g/mol |
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| Exact Mass | 662.21 |
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| IUPAC Name | 2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid |
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| SMILES | COc1ccc(Oc2cccc(Oc3ccc(C(C)(C)c4ccc(Oc5cccc(C)c5C#N)cc4)cc3)c2C#N)cc1.CS(=O)(=O)O |
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| InChI | InChI=1S/C37H30N2O4.CH4O3S/c1-25-7-5-8-34(32(25)23-38)41-29-15-11-26(12-16-29)37(2,3)27-13-17-30(18-14-27)42-35-9-6-10-36(33(35)24-39)43-31-21-19-28(40-4)20-22-31;1-5(2,3)4/h5-22H,1-4H3;1H3,(H,2,3,4) |
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| InChIKey | LBWSDKXJPWXZHI-UHFFFAOYSA-N |
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| XLogP | 8.95 |
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| TPSA | 138.87 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 662.76 |
| LogP ≤ 5 | 8.95 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid?
The IUPAC name of 2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid (CID 161234578) is 2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid.
What is the SMILES notation for 2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid?
The canonical SMILES for 2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid is COc1ccc(Oc2cccc(Oc3ccc(C(C)(C)c4ccc(Oc5cccc(C)c5C#N)cc4)cc3)c2C#N)cc1.CS(=O)(=O)O.
What is the InChIKey of 2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid?
The InChIKey is LBWSDKXJPWXZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N2O4.CH4O3S/c1-25-7-5-8-34(32(25)23-38)41-29-15-11-26(12-16-29)37(2,3)27-13-17-30(18-14-27)42-35-9-6-10-36(33(35)24-39)43-31-21-19-28(40-4)20-22-31;1-5(2,3)4/h5-22H,1-4H3;1H3,(H,2,3,4).
What are the key properties of 2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid?
2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid has a molecular weight of 662.76 g/mol, XLogP of 8.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid is sourced from PubChem (CID 161234578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).