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

C21H17ClN2O — CID 20854963

IUPAC3-(4-chloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one
SMILESCc1ccccc1N1C(=O)c2ccccc2C1Nc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2O/c1-14-6-2-5-9-19(14)24-20(23-16-12-10-15(22)11-13-16)17-7-3-4-8-18(17)21(24)25/h2-13,20,23H,1H3
InChIKeyLRSHQLKWDLSZQQ-UHFFFAOYSA-N
MW348.83 g/mol
LogP5.42
Rot. Bonds3

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

3-(4-chloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one (PubChem CID 20854963) has the molecular formula C21H17ClN2O and a molecular weight of 348.83 g/mol. Its IUPAC name is 3-(4-chloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(4-chloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one
PubChem CID20854963
Molecular FormulaC21H17ClN2O
Molecular Weight348.83 g/mol
Exact Mass348.10
IUPAC Name3-(4-chloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one
SMILESCc1ccccc1N1C(=O)c2ccccc2C1Nc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2O/c1-14-6-2-5-9-19(14)24-20(23-16-12-10-15(22)11-13-16)17-7-3-4-8-18(17)21(24)25/h2-13,20,23H,1H3
InChIKeyLRSHQLKWDLSZQQ-UHFFFAOYSA-N
XLogP5.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.83
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one?
The IUPAC name of 3-(4-chloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one (CID 20854963) is 3-(4-chloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-(4-chloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 3-(4-chloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one is Cc1ccccc1N1C(=O)c2ccccc2C1Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one?
The InChIKey is LRSHQLKWDLSZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O/c1-14-6-2-5-9-19(14)24-20(23-16-12-10-15(22)11-13-16)17-7-3-4-8-18(17)21(24)25/h2-13,20,23H,1H3.
What are the key properties of 3-(4-chloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one?
3-(4-chloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one has a molecular weight of 348.83 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-2-(2-methylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 20854963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).