About 2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid
2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid (PubChem CID 76543430) has the molecular formula C34H32ClNO3S
and a molecular weight of 570.15 g/mol. Its IUPAC name is 2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid.
Molecular Properties
| Compound Name | 2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid |
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| PubChem CID | 76543430 |
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| Molecular Formula | C34H32ClNO3S |
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| Molecular Weight | 570.15 g/mol |
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| Exact Mass | 569.18 |
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| IUPAC Name | 2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid |
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| SMILES | CC(=O)c1ccccc1CCC(c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)C(S)C1(CC(=O)O)CC1 |
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| InChI | InChI=1S/C34H32ClNO3S/c1-22(37)29-8-3-2-6-24(29)12-16-30(33(40)34(17-18-34)21-32(38)39)26-7-4-5-23(19-26)9-14-28-15-11-25-10-13-27(35)20-31(25)36-28/h2-11,13-15,19-20,30,33,40H,12,16-18,21H2,1H3,(H,38,39) |
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| InChIKey | JADOMOMCQIEEBG-UHFFFAOYSA-N |
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| XLogP | 8.53 |
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| TPSA | 67.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.15 |
| LogP ≤ 5 | 8.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid (CID 76543430) is 2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid is CC(=O)c1ccccc1CCC(c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1)C(S)C1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid?
The InChIKey is JADOMOMCQIEEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClNO3S/c1-22(37)29-8-3-2-6-24(29)12-16-30(33(40)34(17-18-34)21-32(38)39)26-7-4-5-23(19-26)9-14-28-15-11-25-10-13-27(35)20-31(25)36-28/h2-11,13-15,19-20,30,33,40H,12,16-18,21H2,1H3,(H,38,39).
What are the key properties of 2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid?
2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid has a molecular weight of 570.15 g/mol, XLogP of 8.53, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-acetylphenyl)-2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-sulfanylbutyl]cyclopropyl]acetic acid is sourced from PubChem (CID 76543430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).