2-benzyl-3-(3-chloro-4-fluoroanilino)-3H-isoindol-1-one

C21H16ClFN2O — CID 20866627

IUPAC2-benzyl-3-(3-chloro-4-fluoroanilino)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccc(F)c(Cl)c2)N1Cc1ccccc1
InChIInChI=1S/C21H16ClFN2O/c22-18-12-15(10-11-19(18)23)24-20-16-8-4-5-9-17(16)21(26)25(20)13-14-6-2-1-3-7-14/h1-12,20,24H,13H2
InChIKeyWGXKSWOFPZKUIT-UHFFFAOYSA-N
MW366.82 g/mol
LogP5.25
Rot. Bonds4

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

2-benzyl-3-(3-chloro-4-fluoroanilino)-3H-isoindol-1-one (PubChem CID 20866627) has the molecular formula C21H16ClFN2O and a molecular weight of 366.82 g/mol. Its IUPAC name is 2-benzyl-3-(3-chloro-4-fluoroanilino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-3-(3-chloro-4-fluoroanilino)-3H-isoindol-1-one
PubChem CID20866627
Molecular FormulaC21H16ClFN2O
Molecular Weight366.82 g/mol
Exact Mass366.09
IUPAC Name2-benzyl-3-(3-chloro-4-fluoroanilino)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccc(F)c(Cl)c2)N1Cc1ccccc1
InChIInChI=1S/C21H16ClFN2O/c22-18-12-15(10-11-19(18)23)24-20-16-8-4-5-9-17(16)21(26)25(20)13-14-6-2-1-3-7-14/h1-12,20,24H,13H2
InChIKeyWGXKSWOFPZKUIT-UHFFFAOYSA-N
XLogP5.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.82
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-benzyl-3-(3-chloro-4-fluoroanilino)-3H-isoindol-1-one?
The IUPAC name of 2-benzyl-3-(3-chloro-4-fluoroanilino)-3H-isoindol-1-one (CID 20866627) is 2-benzyl-3-(3-chloro-4-fluoroanilino)-3H-isoindol-1-one.
What is the SMILES notation for 2-benzyl-3-(3-chloro-4-fluoroanilino)-3H-isoindol-1-one?
The canonical SMILES for 2-benzyl-3-(3-chloro-4-fluoroanilino)-3H-isoindol-1-one is O=C1c2ccccc2C(Nc2ccc(F)c(Cl)c2)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-(3-chloro-4-fluoroanilino)-3H-isoindol-1-one?
The InChIKey is WGXKSWOFPZKUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O/c22-18-12-15(10-11-19(18)23)24-20-16-8-4-5-9-17(16)21(26)25(20)13-14-6-2-1-3-7-14/h1-12,20,24H,13H2.
What are the key properties of 2-benzyl-3-(3-chloro-4-fluoroanilino)-3H-isoindol-1-one?
2-benzyl-3-(3-chloro-4-fluoroanilino)-3H-isoindol-1-one has a molecular weight of 366.82 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(3-chloro-4-fluoroanilino)-3H-isoindol-1-one is sourced from PubChem (CID 20866627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).