About (E)-3-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
(E)-3-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 53248579) has the molecular formula C31H30ClN3O4
and a molecular weight of 544.05 g/mol. Its IUPAC name is (E)-3-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one |
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| PubChem CID | 53248579 |
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| Molecular Formula | C31H30ClN3O4 |
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| Molecular Weight | 544.05 g/mol |
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| Exact Mass | 543.19 |
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| IUPAC Name | (E)-3-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one |
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| SMILES | COc1ccc(C(=O)/C=C/c2ccc(O)c(CN3CCN(c4ccnc5cc(Cl)ccc45)CC3)c2)c(OC)c1 |
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| InChI | InChI=1S/C31H30ClN3O4/c1-38-24-6-8-26(31(19-24)39-2)30(37)10-4-21-3-9-29(36)22(17-21)20-34-13-15-35(16-14-34)28-11-12-33-27-18-23(32)5-7-25(27)28/h3-12,17-19,36H,13-16,20H2,1-2H3/b10-4+ |
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| InChIKey | OVOHORZSLVQNDN-ONNFQVAWSA-N |
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| XLogP | 5.83 |
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| TPSA | 75.13 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 544.05 |
| LogP ≤ 5 | 5.83 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one (CID 53248579) is (E)-3-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(O)c(CN3CCN(c4ccnc5cc(Cl)ccc45)CC3)c2)c(OC)c1.
What is the InChIKey of (E)-3-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is OVOHORZSLVQNDN-ONNFQVAWSA-N. The full InChI is InChI=1S/C31H30ClN3O4/c1-38-24-6-8-26(31(19-24)39-2)30(37)10-4-21-3-9-29(36)22(17-21)20-34-13-15-35(16-14-34)28-11-12-33-27-18-23(32)5-7-25(27)28/h3-12,17-19,36H,13-16,20H2,1-2H3/b10-4+.
What are the key properties of (E)-3-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-3-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 544.05 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl]-4-hydroxyphenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 53248579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).