2-(4-chlorophenyl)-3-(2,5-difluoroanilino)-3H-isoindol-1-one

C20H13ClF2N2O — CID 20867113

IUPAC2-(4-chlorophenyl)-3-(2,5-difluoroanilino)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2cc(F)ccc2F)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClF2N2O/c21-12-5-8-14(9-6-12)25-19(15-3-1-2-4-16(15)20(25)26)24-18-11-13(22)7-10-17(18)23/h1-11,19,24H
InChIKeyGEPBOQNSKJBXSZ-UHFFFAOYSA-N
MW370.79 g/mol
LogP5.39
Rot. Bonds3

About 2-(4-chlorophenyl)-3-(2,5-difluoroanilino)-3H-isoindol-1-one

2-(4-chlorophenyl)-3-(2,5-difluoroanilino)-3H-isoindol-1-one (PubChem CID 20867113) has the molecular formula C20H13ClF2N2O and a molecular weight of 370.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(2,5-difluoroanilino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(2,5-difluoroanilino)-3H-isoindol-1-one
PubChem CID20867113
Molecular FormulaC20H13ClF2N2O
Molecular Weight370.79 g/mol
Exact Mass370.07
IUPAC Name2-(4-chlorophenyl)-3-(2,5-difluoroanilino)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2cc(F)ccc2F)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClF2N2O/c21-12-5-8-14(9-6-12)25-19(15-3-1-2-4-16(15)20(25)26)24-18-11-13(22)7-10-17(18)23/h1-11,19,24H
InChIKeyGEPBOQNSKJBXSZ-UHFFFAOYSA-N
XLogP5.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.79
LogP ≤ 55.39
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-(2,5-difluoroanilino)-3H-isoindol-1-one?
The IUPAC name of 2-(4-chlorophenyl)-3-(2,5-difluoroanilino)-3H-isoindol-1-one (CID 20867113) is 2-(4-chlorophenyl)-3-(2,5-difluoroanilino)-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(2,5-difluoroanilino)-3H-isoindol-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-(2,5-difluoroanilino)-3H-isoindol-1-one is O=C1c2ccccc2C(Nc2cc(F)ccc2F)N1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(2,5-difluoroanilino)-3H-isoindol-1-one?
The InChIKey is GEPBOQNSKJBXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N2O/c21-12-5-8-14(9-6-12)25-19(15-3-1-2-4-16(15)20(25)26)24-18-11-13(22)7-10-17(18)23/h1-11,19,24H.
What are the key properties of 2-(4-chlorophenyl)-3-(2,5-difluoroanilino)-3H-isoindol-1-one?
2-(4-chlorophenyl)-3-(2,5-difluoroanilino)-3H-isoindol-1-one has a molecular weight of 370.79 g/mol, XLogP of 5.39, 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-(2,5-difluoroanilino)-3H-isoindol-1-one is sourced from PubChem (CID 20867113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).