4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile

C22H15ClN2O2 — CID 51349701

IUPAC4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H15ClN2O2/c23-18-11-9-17(10-12-18)22(27)20-4-2-1-3-19(20)21(26)25(22)14-16-7-5-15(13-24)6-8-16/h1-12,27H,14H2
InChIKeyQIIYXYNIDJTHQG-UHFFFAOYSA-N
MW374.83 g/mol
LogP4.06
Rot. Bonds3

About 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile

4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile (PubChem CID 51349701) has the molecular formula C22H15ClN2O2 and a molecular weight of 374.83 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile
PubChem CID51349701
Molecular FormulaC22H15ClN2O2
Molecular Weight374.83 g/mol
Exact Mass374.08
IUPAC Name4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H15ClN2O2/c23-18-11-9-17(10-12-18)22(27)20-4-2-1-3-19(20)21(26)25(22)14-16-7-5-15(13-24)6-8-16/h1-12,27H,14H2
InChIKeyQIIYXYNIDJTHQG-UHFFFAOYSA-N
XLogP4.06
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile (CID 51349701) is 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile is N#Cc1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile?
The InChIKey is QIIYXYNIDJTHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O2/c23-18-11-9-17(10-12-18)22(27)20-4-2-1-3-19(20)21(26)25(22)14-16-7-5-15(13-24)6-8-16/h1-12,27H,14H2.
What are the key properties of 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile?
4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile has a molecular weight of 374.83 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)-1-hydroxy-3-oxoisoindol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 51349701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).