4,5,6,7-tetrachloro-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione

C20H17Cl4NO2 — CID 10670995

IUPAC4,5,6,7-tetrachloro-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C20H17Cl4NO2/c1-8(2)10-6-5-7-11(9(3)4)18(10)25-19(26)12-13(20(25)27)15(22)17(24)16(23)14(12)21/h5-9H,1-4H3
InChIKeyBSKMJNXZPYXHPO-UHFFFAOYSA-N
MW445.17 g/mol
LogP7.35
Rot. Bonds3

About 4,5,6,7-tetrachloro-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione

4,5,6,7-tetrachloro-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione (PubChem CID 10670995) has the molecular formula C20H17Cl4NO2 and a molecular weight of 445.17 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione
PubChem CID10670995
Molecular FormulaC20H17Cl4NO2
Molecular Weight445.17 g/mol
Exact Mass443.00
IUPAC Name4,5,6,7-tetrachloro-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C20H17Cl4NO2/c1-8(2)10-6-5-7-11(9(3)4)18(10)25-19(26)12-13(20(25)27)15(22)17(24)16(23)14(12)21/h5-9H,1-4H3
InChIKeyBSKMJNXZPYXHPO-UHFFFAOYSA-N
XLogP7.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.17
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 4,5,6,7-tetrachloro-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione (CID 10670995) is 4,5,6,7-tetrachloro-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione is CC(C)c1cccc(C(C)C)c1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 4,5,6,7-tetrachloro-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione?
The InChIKey is BSKMJNXZPYXHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl4NO2/c1-8(2)10-6-5-7-11(9(3)4)18(10)25-19(26)12-13(20(25)27)15(22)17(24)16(23)14(12)21/h5-9H,1-4H3.
What are the key properties of 4,5,6,7-tetrachloro-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione has a molecular weight of 445.17 g/mol, XLogP of 7.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 10670995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).