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

C20H14ClFN2O — CID 20867126

IUPAC2-(4-chlorophenyl)-3-(4-fluoroanilino)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccc(F)cc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClFN2O/c21-13-5-11-16(12-6-13)24-19(23-15-9-7-14(22)8-10-15)17-3-1-2-4-18(17)20(24)25/h1-12,19,23H
InChIKeyPDHGDVUVCCEXGY-UHFFFAOYSA-N
MW352.80 g/mol
LogP5.25
Rot. Bonds3

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

2-(4-chlorophenyl)-3-(4-fluoroanilino)-3H-isoindol-1-one (PubChem CID 20867126) has the molecular formula C20H14ClFN2O and a molecular weight of 352.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(4-fluoroanilino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(4-fluoroanilino)-3H-isoindol-1-one
PubChem CID20867126
Molecular FormulaC20H14ClFN2O
Molecular Weight352.80 g/mol
Exact Mass352.08
IUPAC Name2-(4-chlorophenyl)-3-(4-fluoroanilino)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccc(F)cc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClFN2O/c21-13-5-11-16(12-6-13)24-19(23-15-9-7-14(22)8-10-15)17-3-1-2-4-18(17)20(24)25/h1-12,19,23H
InChIKeyPDHGDVUVCCEXGY-UHFFFAOYSA-N
XLogP5.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.80
LogP ≤ 55.25
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-(4-fluoroanilino)-3H-isoindol-1-one?
The IUPAC name of 2-(4-chlorophenyl)-3-(4-fluoroanilino)-3H-isoindol-1-one (CID 20867126) is 2-(4-chlorophenyl)-3-(4-fluoroanilino)-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(4-fluoroanilino)-3H-isoindol-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-(4-fluoroanilino)-3H-isoindol-1-one is O=C1c2ccccc2C(Nc2ccc(F)cc2)N1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(4-fluoroanilino)-3H-isoindol-1-one?
The InChIKey is PDHGDVUVCCEXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN2O/c21-13-5-11-16(12-6-13)24-19(23-15-9-7-14(22)8-10-15)17-3-1-2-4-18(17)20(24)25/h1-12,19,23H.
What are the key properties of 2-(4-chlorophenyl)-3-(4-fluoroanilino)-3H-isoindol-1-one?
2-(4-chlorophenyl)-3-(4-fluoroanilino)-3H-isoindol-1-one has a molecular weight of 352.80 g/mol, XLogP of 5.25, 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-(4-fluoroanilino)-3H-isoindol-1-one is sourced from PubChem (CID 20867126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).