3-(2-chloroanilino)-2-(4-chlorophenyl)-3H-isoindol-1-one

C20H14Cl2N2O — CID 20867151

IUPAC3-(2-chloroanilino)-2-(4-chlorophenyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccccc2Cl)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H14Cl2N2O/c21-13-9-11-14(12-10-13)24-19(23-18-8-4-3-7-17(18)22)15-5-1-2-6-16(15)20(24)25/h1-12,19,23H
InChIKeyUWHHVUUTKMSTRI-UHFFFAOYSA-N
MW369.25 g/mol
LogP5.76
Rot. Bonds3

About 3-(2-chloroanilino)-2-(4-chlorophenyl)-3H-isoindol-1-one

3-(2-chloroanilino)-2-(4-chlorophenyl)-3H-isoindol-1-one (PubChem CID 20867151) has the molecular formula C20H14Cl2N2O and a molecular weight of 369.25 g/mol. Its IUPAC name is 3-(2-chloroanilino)-2-(4-chlorophenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(2-chloroanilino)-2-(4-chlorophenyl)-3H-isoindol-1-one
PubChem CID20867151
Molecular FormulaC20H14Cl2N2O
Molecular Weight369.25 g/mol
Exact Mass368.05
IUPAC Name3-(2-chloroanilino)-2-(4-chlorophenyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccccc2Cl)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H14Cl2N2O/c21-13-9-11-14(12-10-13)24-19(23-18-8-4-3-7-17(18)22)15-5-1-2-6-16(15)20(24)25/h1-12,19,23H
InChIKeyUWHHVUUTKMSTRI-UHFFFAOYSA-N
XLogP5.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.25
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroanilino)-2-(4-chlorophenyl)-3H-isoindol-1-one?
The IUPAC name of 3-(2-chloroanilino)-2-(4-chlorophenyl)-3H-isoindol-1-one (CID 20867151) is 3-(2-chloroanilino)-2-(4-chlorophenyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-(2-chloroanilino)-2-(4-chlorophenyl)-3H-isoindol-1-one?
The canonical SMILES for 3-(2-chloroanilino)-2-(4-chlorophenyl)-3H-isoindol-1-one is O=C1c2ccccc2C(Nc2ccccc2Cl)N1c1ccc(Cl)cc1.
What is the InChIKey of 3-(2-chloroanilino)-2-(4-chlorophenyl)-3H-isoindol-1-one?
The InChIKey is UWHHVUUTKMSTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O/c21-13-9-11-14(12-10-13)24-19(23-18-8-4-3-7-17(18)22)15-5-1-2-6-16(15)20(24)25/h1-12,19,23H.
What are the key properties of 3-(2-chloroanilino)-2-(4-chlorophenyl)-3H-isoindol-1-one?
3-(2-chloroanilino)-2-(4-chlorophenyl)-3H-isoindol-1-one has a molecular weight of 369.25 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroanilino)-2-(4-chlorophenyl)-3H-isoindol-1-one is sourced from PubChem (CID 20867151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).