About [6-chloro-2-[(E)-2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]ethenyl]quinolin-4-yl]-morpholin-4-ylmethanone
[6-chloro-2-[(E)-2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]ethenyl]quinolin-4-yl]-morpholin-4-ylmethanone (PubChem CID 164617094) has the molecular formula C32H26Cl2N4O3
and a molecular weight of 585.49 g/mol. Its IUPAC name is [6-chloro-2-[(E)-2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]ethenyl]quinolin-4-yl]-morpholin-4-ylmethanone.
Molecular Properties
| Compound Name | [6-chloro-2-[(E)-2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]ethenyl]quinolin-4-yl]-morpholin-4-ylmethanone |
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| PubChem CID | 164617094 |
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| Molecular Formula | C32H26Cl2N4O3 |
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| Molecular Weight | 585.49 g/mol |
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| Exact Mass | 584.14 |
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| IUPAC Name | [6-chloro-2-[(E)-2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]ethenyl]quinolin-4-yl]-morpholin-4-ylmethanone |
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| SMILES | COc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2/C=C/c2cc(C(=O)N3CCOCC3)c3cc(Cl)ccc3n2)cc1 |
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| InChI | InChI=1S/C32H26Cl2N4O3/c1-40-27-11-3-21(4-12-27)31-22(20-38(36-31)26-9-5-23(33)6-10-26)2-8-25-19-29(32(39)37-14-16-41-17-15-37)28-18-24(34)7-13-30(28)35-25/h2-13,18-20H,14-17H2,1H3/b8-2+ |
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| InChIKey | UTIFXRVYZVJPBY-KRXBUXKQSA-N |
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| XLogP | 7.05 |
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| TPSA | 69.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 585.49 |
| LogP ≤ 5 | 7.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [6-chloro-2-[(E)-2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]ethenyl]quinolin-4-yl]-morpholin-4-ylmethanone?
The IUPAC name of [6-chloro-2-[(E)-2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]ethenyl]quinolin-4-yl]-morpholin-4-ylmethanone (CID 164617094) is [6-chloro-2-[(E)-2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]ethenyl]quinolin-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-chloro-2-[(E)-2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]ethenyl]quinolin-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-chloro-2-[(E)-2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]ethenyl]quinolin-4-yl]-morpholin-4-ylmethanone is COc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2/C=C/c2cc(C(=O)N3CCOCC3)c3cc(Cl)ccc3n2)cc1.
What is the InChIKey of [6-chloro-2-[(E)-2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]ethenyl]quinolin-4-yl]-morpholin-4-ylmethanone?
The InChIKey is UTIFXRVYZVJPBY-KRXBUXKQSA-N. The full InChI is InChI=1S/C32H26Cl2N4O3/c1-40-27-11-3-21(4-12-27)31-22(20-38(36-31)26-9-5-23(33)6-10-26)2-8-25-19-29(32(39)37-14-16-41-17-15-37)28-18-24(34)7-13-30(28)35-25/h2-13,18-20H,14-17H2,1H3/b8-2+.
What are the key properties of [6-chloro-2-[(E)-2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]ethenyl]quinolin-4-yl]-morpholin-4-ylmethanone?
[6-chloro-2-[(E)-2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]ethenyl]quinolin-4-yl]-morpholin-4-ylmethanone has a molecular weight of 585.49 g/mol, XLogP of 7.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2-[(E)-2-[1-(4-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]ethenyl]quinolin-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 164617094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).