2-(4-chlorophenyl)-3-(2,3-dichloroanilino)-3H-isoindol-1-one

C20H13Cl3N2O — CID 46256617

IUPAC2-(4-chlorophenyl)-3-(2,3-dichloroanilino)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2cccc(Cl)c2Cl)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H13Cl3N2O/c21-12-8-10-13(11-9-12)25-19(14-4-1-2-5-15(14)20(25)26)24-17-7-3-6-16(22)18(17)23/h1-11,19,24H
InChIKeyNYKDTGDNERFQIN-UHFFFAOYSA-N
MW403.70 g/mol
LogP6.42
Rot. Bonds3

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

2-(4-chlorophenyl)-3-(2,3-dichloroanilino)-3H-isoindol-1-one (PubChem CID 46256617) has the molecular formula C20H13Cl3N2O and a molecular weight of 403.70 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(2,3-dichloroanilino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(2,3-dichloroanilino)-3H-isoindol-1-one
PubChem CID46256617
Molecular FormulaC20H13Cl3N2O
Molecular Weight403.70 g/mol
Exact Mass402.01
IUPAC Name2-(4-chlorophenyl)-3-(2,3-dichloroanilino)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2cccc(Cl)c2Cl)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H13Cl3N2O/c21-12-8-10-13(11-9-12)25-19(14-4-1-2-5-15(14)20(25)26)24-17-7-3-6-16(22)18(17)23/h1-11,19,24H
InChIKeyNYKDTGDNERFQIN-UHFFFAOYSA-N
XLogP6.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.70
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(2,3-dichloroanilino)-3H-isoindol-1-one?
The IUPAC name of 2-(4-chlorophenyl)-3-(2,3-dichloroanilino)-3H-isoindol-1-one (CID 46256617) is 2-(4-chlorophenyl)-3-(2,3-dichloroanilino)-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(2,3-dichloroanilino)-3H-isoindol-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-(2,3-dichloroanilino)-3H-isoindol-1-one is O=C1c2ccccc2C(Nc2cccc(Cl)c2Cl)N1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(2,3-dichloroanilino)-3H-isoindol-1-one?
The InChIKey is NYKDTGDNERFQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl3N2O/c21-12-8-10-13(11-9-12)25-19(14-4-1-2-5-15(14)20(25)26)24-17-7-3-6-16(22)18(17)23/h1-11,19,24H.
What are the key properties of 2-(4-chlorophenyl)-3-(2,3-dichloroanilino)-3H-isoindol-1-one?
2-(4-chlorophenyl)-3-(2,3-dichloroanilino)-3H-isoindol-1-one has a molecular weight of 403.70 g/mol, XLogP of 6.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(2,3-dichloroanilino)-3H-isoindol-1-one is sourced from PubChem (CID 46256617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).