4,5,6,7-tetrachloro-2-(3-phenylpropyl)isoindole-1,3-dione

C17H11Cl4NO2 — CID 10739903

IUPAC4,5,6,7-tetrachloro-2-(3-phenylpropyl)isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1CCCc1ccccc1
InChIInChI=1S/C17H11Cl4NO2/c18-12-10-11(13(19)15(21)14(12)20)17(24)22(16(10)23)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyOJTQZQWNFPOOPW-UHFFFAOYSA-N
MW403.09 g/mol
LogP5.53
Rot. Bonds4

About 4,5,6,7-tetrachloro-2-(3-phenylpropyl)isoindole-1,3-dione

4,5,6,7-tetrachloro-2-(3-phenylpropyl)isoindole-1,3-dione (PubChem CID 10739903) has the molecular formula C17H11Cl4NO2 and a molecular weight of 403.09 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-(3-phenylpropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-(3-phenylpropyl)isoindole-1,3-dione
PubChem CID10739903
Molecular FormulaC17H11Cl4NO2
Molecular Weight403.09 g/mol
Exact Mass400.95
IUPAC Name4,5,6,7-tetrachloro-2-(3-phenylpropyl)isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1CCCc1ccccc1
InChIInChI=1S/C17H11Cl4NO2/c18-12-10-11(13(19)15(21)14(12)20)17(24)22(16(10)23)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyOJTQZQWNFPOOPW-UHFFFAOYSA-N
XLogP5.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.09
LogP ≤ 55.53
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'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-(3-phenylpropyl)isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-(3-phenylpropyl)isoindole-1,3-dione (CID 10739903) is 4,5,6,7-tetrachloro-2-(3-phenylpropyl)isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-(3-phenylpropyl)isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-(3-phenylpropyl)isoindole-1,3-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1CCCc1ccccc1.
What is the InChIKey of 4,5,6,7-tetrachloro-2-(3-phenylpropyl)isoindole-1,3-dione?
The InChIKey is OJTQZQWNFPOOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl4NO2/c18-12-10-11(13(19)15(21)14(12)20)17(24)22(16(10)23)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 4,5,6,7-tetrachloro-2-(3-phenylpropyl)isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-(3-phenylpropyl)isoindole-1,3-dione has a molecular weight of 403.09 g/mol, XLogP of 5.53, 4 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-(3-phenylpropyl)isoindole-1,3-dione is sourced from PubChem (CID 10739903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).