4-[[7-chloro-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile

C22H14Cl2N2O — CID 118601663

IUPAC4-[[7-chloro-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)c3cccc(Cl)c3C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H14Cl2N2O/c23-17-10-8-16(9-11-17)21-20-18(2-1-3-19(20)24)22(27)26(21)13-15-6-4-14(12-25)5-7-15/h1-11,21H,13H2
InChIKeyKXXXISMHVXMGGM-UHFFFAOYSA-N
MW393.27 g/mol
LogP5.61
Rot. Bonds3

About 4-[[7-chloro-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile

4-[[7-chloro-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile (PubChem CID 118601663) has the molecular formula C22H14Cl2N2O and a molecular weight of 393.27 g/mol. Its IUPAC name is 4-[[7-chloro-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[7-chloro-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile
PubChem CID118601663
Molecular FormulaC22H14Cl2N2O
Molecular Weight393.27 g/mol
Exact Mass392.05
IUPAC Name4-[[7-chloro-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)c3cccc(Cl)c3C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H14Cl2N2O/c23-17-10-8-16(9-11-17)21-20-18(2-1-3-19(20)24)22(27)26(21)13-15-6-4-14(12-25)5-7-15/h1-11,21H,13H2
InChIKeyKXXXISMHVXMGGM-UHFFFAOYSA-N
XLogP5.61
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.27
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromophenyl)methyl]-4-chloro-3-(4-chlorophenyl)-3H-isoindol-1-one
CID 118601669
3-(4-chlorophenyl)-2-[(4-chlorophenyl)methyl]-6-prop-1-en-2-yl-3H-isoindol-1-one
CID 175831742
4-[[(5S)-3-(4-chlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 156703195
2-benzyl-5-chloro-3-phenyl-3H-isoindol-1-one
CID 132543851
3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one
CID 70328600
4-[(1,3,4-trioxoisoquinolin-2-yl)methyl]benzonitrile
CID 177481598
4-[[2-(2,3-dichlorophenyl)imidazol-1-yl]methyl]benzonitrile
CID 82561753
2-[(3-chlorophenyl)methyl]-N-[(3-cyanophenyl)methyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68772206
3-(4-chlorophenyl)-4-[(4-chlorophenyl)methyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 11953135
N-[(4-cyanophenyl)methyl]-3-oxo-2-[(4-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
CID 68774221
2-[4-[5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]phenoxy]acetamide
CID 135675339
4-(4-chlorophenyl)-5-[(4-fluorophenyl)methyl]-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855587

Frequently Asked Questions

What is the IUPAC name of 4-[[7-chloro-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[7-chloro-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile (CID 118601663) is 4-[[7-chloro-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[7-chloro-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[7-chloro-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile is N#Cc1ccc(CN2C(=O)c3cccc(Cl)c3C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[7-chloro-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile?
The InChIKey is KXXXISMHVXMGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2N2O/c23-17-10-8-16(9-11-17)21-20-18(2-1-3-19(20)24)22(27)26(21)13-15-6-4-14(12-25)5-7-15/h1-11,21H,13H2.
What are the key properties of 4-[[7-chloro-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile?
4-[[7-chloro-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile has a molecular weight of 393.27 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-chloro-1-(4-chlorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 118601663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).