About [(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate
[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate (PubChem CID 173070906) has the molecular formula C30H30ClNO4S
and a molecular weight of 536.09 g/mol. Its IUPAC name is [(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate.
Molecular Properties
| Compound Name | [(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate |
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| PubChem CID | 173070906 |
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| Molecular Formula | C30H30ClNO4S |
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| Molecular Weight | 536.09 g/mol |
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| Exact Mass | 535.16 |
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| IUPAC Name | [(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate |
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| SMILES | CC(C)(O)c1cccc(CC[C@H](OS(C)(=O)=O)c2cccc(C=Cc3ccc4ccc(Cl)cc4n3)c2)c1 |
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| InChI | InChI=1S/C30H30ClNO4S/c1-30(2,33)25-9-5-7-22(19-25)11-17-29(36-37(3,34)35)24-8-4-6-21(18-24)10-15-27-16-13-23-12-14-26(31)20-28(23)32-27/h4-10,12-16,18-20,29,33H,11,17H2,1-3H3/t29-/m0/s1 |
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| InChIKey | QQJFJFAKNYPACH-LJAQVGFWSA-N |
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| XLogP | 6.94 |
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| TPSA | 76.49 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 536.09 |
| LogP ≤ 5 | 6.94 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate?
The IUPAC name of [(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate (CID 173070906) is [(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate.
What is the SMILES notation for [(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate?
The canonical SMILES for [(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate is CC(C)(O)c1cccc(CC[C@H](OS(C)(=O)=O)c2cccc(C=Cc3ccc4ccc(Cl)cc4n3)c2)c1.
What is the InChIKey of [(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate?
The InChIKey is QQJFJFAKNYPACH-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H30ClNO4S/c1-30(2,33)25-9-5-7-22(19-25)11-17-29(36-37(3,34)35)24-8-4-6-21(18-24)10-15-27-16-13-23-12-14-26(31)20-28(23)32-27/h4-10,12-16,18-20,29,33H,11,17H2,1-3H3/t29-/m0/s1.
What are the key properties of [(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate?
[(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate has a molecular weight of 536.09 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[3-(2-hydroxypropan-2-yl)phenyl]propyl] methanesulfonate is sourced from PubChem (CID 173070906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).