2-[1-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione

C25H16ClFN2O2 — CID 59634659

IUPAC2-[1-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione
SMILESCC(c1nc2ccc(F)cc2c(Cl)c1-c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H16ClFN2O2/c1-14(29-24(30)17-9-5-6-10-18(17)25(29)31)23-21(15-7-3-2-4-8-15)22(26)19-13-16(27)11-12-20(19)28-23/h2-14H,1H3
InChIKeyXZOMYNYIUUVMNH-UHFFFAOYSA-N
MW430.87 g/mol
LogP6.05
Rot. Bonds3

About 2-[1-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione

2-[1-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione (PubChem CID 59634659) has the molecular formula C25H16ClFN2O2 and a molecular weight of 430.87 g/mol. Its IUPAC name is 2-[1-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione
PubChem CID59634659
Molecular FormulaC25H16ClFN2O2
Molecular Weight430.87 g/mol
Exact Mass430.09
IUPAC Name2-[1-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione
SMILESCC(c1nc2ccc(F)cc2c(Cl)c1-c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H16ClFN2O2/c1-14(29-24(30)17-9-5-6-10-18(17)25(29)31)23-21(15-7-3-2-4-8-15)22(26)19-13-16(27)11-12-20(19)28-23/h2-14H,1H3
InChIKeyXZOMYNYIUUVMNH-UHFFFAOYSA-N
XLogP6.05
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.87
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione (CID 59634659) is 2-[1-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione is CC(c1nc2ccc(F)cc2c(Cl)c1-c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione?
The InChIKey is XZOMYNYIUUVMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClFN2O2/c1-14(29-24(30)17-9-5-6-10-18(17)25(29)31)23-21(15-7-3-2-4-8-15)22(26)19-13-16(27)11-12-20(19)28-23/h2-14H,1H3.
What are the key properties of 2-[1-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione?
2-[1-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione has a molecular weight of 430.87 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-6-fluoro-3-phenylquinolin-2-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 59634659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).