2-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]isoindole-1,3-dione;ethane

C26H22ClN3O2 — CID 145483294

IUPAC2-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]isoindole-1,3-dione;ethane
SMILESCC.Cc1cccc2nc(-c3ccccc3Cl)c(CN3C(=O)c4ccccc4C3=O)nc12
InChIInChI=1S/C24H16ClN3O2.C2H6/c1-14-7-6-12-19-21(14)27-20(22(26-19)17-10-4-5-11-18(17)25)13-28-23(29)15-8-2-3-9-16(15)24(28)30;1-2/h2-12H,13H2,1H3;1-2H3
InChIKeyXRZKWBNIQDTSTA-UHFFFAOYSA-N
MW443.93 g/mol
LogP6.08
Rot. Bonds3

About 2-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]isoindole-1,3-dione;ethane

2-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]isoindole-1,3-dione;ethane (PubChem CID 145483294) has the molecular formula C26H22ClN3O2 and a molecular weight of 443.93 g/mol. Its IUPAC name is 2-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]isoindole-1,3-dione;ethane.

Molecular Properties

Compound Name2-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]isoindole-1,3-dione;ethane
PubChem CID145483294
Molecular FormulaC26H22ClN3O2
Molecular Weight443.93 g/mol
Exact Mass443.14
IUPAC Name2-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]isoindole-1,3-dione;ethane
SMILESCC.Cc1cccc2nc(-c3ccccc3Cl)c(CN3C(=O)c4ccccc4C3=O)nc12
InChIInChI=1S/C24H16ClN3O2.C2H6/c1-14-7-6-12-19-21(14)27-20(22(26-19)17-10-4-5-11-18(17)25)13-28-23(29)15-8-2-3-9-16(15)24(28)30;1-2/h2-12H,13H2,1H3;1-2H3
InChIKeyXRZKWBNIQDTSTA-UHFFFAOYSA-N
XLogP6.08
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]isoindole-1,3-dione;ethane?
The IUPAC name of 2-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]isoindole-1,3-dione;ethane (CID 145483294) is 2-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]isoindole-1,3-dione;ethane.
What is the SMILES notation for 2-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]isoindole-1,3-dione;ethane?
The canonical SMILES for 2-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]isoindole-1,3-dione;ethane is CC.Cc1cccc2nc(-c3ccccc3Cl)c(CN3C(=O)c4ccccc4C3=O)nc12.
What is the InChIKey of 2-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]isoindole-1,3-dione;ethane?
The InChIKey is XRZKWBNIQDTSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3O2.C2H6/c1-14-7-6-12-19-21(14)27-20(22(26-19)17-10-4-5-11-18(17)25)13-28-23(29)15-8-2-3-9-16(15)24(28)30;1-2/h2-12H,13H2,1H3;1-2H3.
What are the key properties of 2-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]isoindole-1,3-dione;ethane?
2-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]isoindole-1,3-dione;ethane has a molecular weight of 443.93 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]isoindole-1,3-dione;ethane is sourced from PubChem (CID 145483294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).