About 3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid
3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid (PubChem CID 57278077) has the molecular formula C30H27Cl2NO5S
and a molecular weight of 584.52 g/mol. Its IUPAC name is 3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid.
Molecular Properties
| Compound Name | 3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid |
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| PubChem CID | 57278077 |
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| Molecular Formula | C30H27Cl2NO5S |
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| Molecular Weight | 584.52 g/mol |
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| Exact Mass | 583.10 |
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| IUPAC Name | 3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid |
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| SMILES | CC(CSC(Cl)(c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(C)c1cccc(C(=O)O)c1)C(=O)O |
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| InChI | InChI=1S/C30H27Cl2NO5S/c1-18(28(34)35)17-39-30(32,19(2)21-5-3-6-22(13-21)29(36)37)23-7-4-8-26(14-23)38-16-25-12-10-20-9-11-24(31)15-27(20)33-25/h3-15,18-19H,16-17H2,1-2H3,(H,34,35)(H,36,37) |
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| InChIKey | BRYIOYGGHTWMEP-UHFFFAOYSA-N |
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| XLogP | 7.81 |
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| TPSA | 96.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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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 | 584.52 |
| LogP ≤ 5 | 7.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid?
The IUPAC name of 3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid (CID 57278077) is 3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid.
What is the SMILES notation for 3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid?
The canonical SMILES for 3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid is CC(CSC(Cl)(c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(C)c1cccc(C(=O)O)c1)C(=O)O.
What is the InChIKey of 3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid?
The InChIKey is BRYIOYGGHTWMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2NO5S/c1-18(28(34)35)17-39-30(32,19(2)21-5-3-6-22(13-21)29(36)37)23-7-4-8-26(14-23)38-16-25-12-10-20-9-11-24(31)15-27(20)33-25/h3-15,18-19H,16-17H2,1-2H3,(H,34,35)(H,36,37).
What are the key properties of 3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid?
3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid has a molecular weight of 584.52 g/mol, XLogP of 7.81, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-carboxypropylsulfanyl)-1-chloro-1-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]propan-2-yl]benzoic acid is sourced from PubChem (CID 57278077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).