About (1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-methylsulfonylpropan-1-ol
(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-methylsulfonylpropan-1-ol (PubChem CID 66843336) 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-[2-(2-hydroxypropan-2-yl)phenyl]-1-methylsulfonylpropan-1-ol.
Molecular Properties
| Compound Name | (1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-methylsulfonylpropan-1-ol |
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| PubChem CID | 66843336 |
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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-[2-(2-hydroxypropan-2-yl)phenyl]-1-methylsulfonylpropan-1-ol |
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| SMILES | CC(C)(O)c1ccccc1CC[C@@](O)(c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)S(C)(=O)=O |
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| InChI | InChI=1S/C30H30ClNO4S/c1-29(2,33)27-10-5-4-8-22(27)17-18-30(34,37(3,35)36)24-9-6-7-21(19-24)11-15-26-16-13-23-12-14-25(31)20-28(23)32-26/h4-16,19-20,33-34H,17-18H2,1-3H3/t30-/m0/s1 |
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| InChIKey | BPAAGAYWKAHQMD-PMERELPUSA-N |
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| XLogP | 6.11 |
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| TPSA | 87.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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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 | 6.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-methylsulfonylpropan-1-ol?
The IUPAC name of (1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-methylsulfonylpropan-1-ol (CID 66843336) is (1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-methylsulfonylpropan-1-ol.
What is the SMILES notation for (1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-methylsulfonylpropan-1-ol?
The canonical SMILES for (1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-methylsulfonylpropan-1-ol is CC(C)(O)c1ccccc1CC[C@@](O)(c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)S(C)(=O)=O.
What is the InChIKey of (1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-methylsulfonylpropan-1-ol?
The InChIKey is BPAAGAYWKAHQMD-PMERELPUSA-N. The full InChI is InChI=1S/C30H30ClNO4S/c1-29(2,33)27-10-5-4-8-22(27)17-18-30(34,37(3,35)36)24-9-6-7-21(19-24)11-15-26-16-13-23-12-14-25(31)20-28(23)32-26/h4-16,19-20,33-34H,17-18H2,1-3H3/t30-/m0/s1.
What are the key properties of (1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-methylsulfonylpropan-1-ol?
(1S)-1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]-1-methylsulfonylpropan-1-ol has a molecular weight of 536.09 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 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-[2-(2-hydroxypropan-2-yl)phenyl]-1-methylsulfonylpropan-1-ol is sourced from PubChem (CID 66843336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).