4,5,6,7-tetrachloro-2-(2,4,8-trimethylquinolin-6-yl)isoindole-1,3-dione

C20H12Cl4N2O2 — CID 21322921

IUPAC4,5,6,7-tetrachloro-2-(2,4,8-trimethylquinolin-6-yl)isoindole-1,3-dione
SMILESCc1cc(C)c2cc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cc(C)c2n1
InChIInChI=1S/C20H12Cl4N2O2/c1-7-4-9(3)25-18-8(2)5-10(6-11(7)18)26-19(27)12-13(20(26)28)15(22)17(24)16(23)14(12)21/h4-6H,1-3H3
InChIKeyGOCWFHZJQCFARK-UHFFFAOYSA-N
MW454.14 g/mol
LogP6.57
Rot. Bonds1

About 4,5,6,7-tetrachloro-2-(2,4,8-trimethylquinolin-6-yl)isoindole-1,3-dione

4,5,6,7-tetrachloro-2-(2,4,8-trimethylquinolin-6-yl)isoindole-1,3-dione (PubChem CID 21322921) has the molecular formula C20H12Cl4N2O2 and a molecular weight of 454.14 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-(2,4,8-trimethylquinolin-6-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-(2,4,8-trimethylquinolin-6-yl)isoindole-1,3-dione
PubChem CID21322921
Molecular FormulaC20H12Cl4N2O2
Molecular Weight454.14 g/mol
Exact Mass451.97
IUPAC Name4,5,6,7-tetrachloro-2-(2,4,8-trimethylquinolin-6-yl)isoindole-1,3-dione
SMILESCc1cc(C)c2cc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cc(C)c2n1
InChIInChI=1S/C20H12Cl4N2O2/c1-7-4-9(3)25-18-8(2)5-10(6-11(7)18)26-19(27)12-13(20(26)28)15(22)17(24)16(23)14(12)21/h4-6H,1-3H3
InChIKeyGOCWFHZJQCFARK-UHFFFAOYSA-N
XLogP6.57
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.14
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-(2,4,8-trimethylquinolin-6-yl)isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-(2,4,8-trimethylquinolin-6-yl)isoindole-1,3-dione (CID 21322921) is 4,5,6,7-tetrachloro-2-(2,4,8-trimethylquinolin-6-yl)isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-(2,4,8-trimethylquinolin-6-yl)isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-(2,4,8-trimethylquinolin-6-yl)isoindole-1,3-dione is Cc1cc(C)c2cc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cc(C)c2n1.
What is the InChIKey of 4,5,6,7-tetrachloro-2-(2,4,8-trimethylquinolin-6-yl)isoindole-1,3-dione?
The InChIKey is GOCWFHZJQCFARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl4N2O2/c1-7-4-9(3)25-18-8(2)5-10(6-11(7)18)26-19(27)12-13(20(26)28)15(22)17(24)16(23)14(12)21/h4-6H,1-3H3.
What are the key properties of 4,5,6,7-tetrachloro-2-(2,4,8-trimethylquinolin-6-yl)isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-(2,4,8-trimethylquinolin-6-yl)isoindole-1,3-dione has a molecular weight of 454.14 g/mol, XLogP of 6.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-(2,4,8-trimethylquinolin-6-yl)isoindole-1,3-dione is sourced from PubChem (CID 21322921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).