2-[(1S)-1-(8-chloro-2-ethenylquinolin-3-yl)ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione

C₄₀H₂₇Cl₃N₄O₄ — CID 159219566

About 2-[(1S)-1-(8-chloro-2-ethenylquinolin-3-yl)ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione

2-[(1S)-1-(8-chloro-2-ethenylquinolin-3-yl)ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione (PubChem CID 159219566) has the molecular formula C₄₀H₂₇Cl₃N₄O₄ and a molecular weight of 734.04 g/mol. Its IUPAC name is 2-[(1S)-1-(8-chloro-2-ethenylquinolin-3-yl)ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(1S)-1-(8-chloro-2-ethenylquinolin-3-yl)ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione
• PubChem CID: 159219566
• Molecular Formula: C₄₀H₂₇Cl₃N₄O₄
• Molecular Weight: 734.04 g/mol
• Exact Mass: 732.11
• IUPAC Name: 2-[(1S)-1-(8-chloro-2-ethenylquinolin-3-yl)ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione
• SMILES: C=Cc1nc2c(Cl)cccc2cc1[C@H](C)N1C(=O)c2ccccc2C1=O.C[C@@H](c1cc2cccc(Cl)c2nc1Cl)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C21H15ClN2O2.C19H12Cl2N2O2/c1-3-18-16(11-13-7-6-10-17(22)19(13)23-18)12(2)24-20(25)14-8-4-5-9-15(14)21(24)26;1-10(23-18(24)12-6-2-3-7-13(12)19(23)25)14-9-11-5-4-8-15(20)16(11)22-17(14)21/h3-12H,1H2,2H3;2-10H,1H3/t12-;10-/m00/s1
• InChIKey: KRMZBZDKMRATRA-PYHFHJASSA-N
• XLogP: 9.79
• TPSA: 100.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.04
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(8-chloro-2-ethenylquinolin-3-yl)ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[(1S)-1-(8-chloro-2-ethenylquinolin-3-yl)ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione (CID 159219566) is 2-[(1S)-1-(8-chloro-2-ethenylquinolin-3-yl)ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(1S)-1-(8-chloro-2-ethenylquinolin-3-yl)ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[(1S)-1-(8-chloro-2-ethenylquinolin-3-yl)ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione is C=Cc1nc2c(Cl)cccc2cc1[C@H](C)N1C(=O)c2ccccc2C1=O.C[C@@H](c1cc2cccc(Cl)c2nc1Cl)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-[(1S)-1-(8-chloro-2-ethenylquinolin-3-yl)ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione?

The InChIKey is KRMZBZDKMRATRA-PYHFHJASSA-N. The full InChI is InChI=1S/C21H15ClN2O2.C19H12Cl2N2O2/c1-3-18-16(11-13-7-6-10-17(22)19(13)23-18)12(2)24-20(25)14-8-4-5-9-15(14)21(24)26;1-10(23-18(24)12-6-2-3-7-13(12)19(23)25)14-9-11-5-4-8-15(20)16(11)22-17(14)21/h3-12H,1H2,2H3;2-10H,1H3/t12-;10-/m00/s1.

What are the key properties of 2-[(1S)-1-(8-chloro-2-ethenylquinolin-3-yl)ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione?

2-[(1S)-1-(8-chloro-2-ethenylquinolin-3-yl)ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione has a molecular weight of 734.04 g/mol, XLogP of 9.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-(8-chloro-2-ethenylquinolin-3-yl)ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 159219566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159219566 — identifiers, structure, computed properties (public domain)

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