4-[[1-(4-chlorophenyl)-1-(4-hydroxycyclopent-2-en-1-yl)oxy-3-oxoisoindol-2-yl]methyl]benzonitrile

C27H21ClN2O3 — CID 67174441

IUPAC4-[[1-(4-chlorophenyl)-1-(4-hydroxycyclopent-2-en-1-yl)oxy-3-oxoisoindol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)c3ccccc3C2(OC2C=CC(O)C2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H21ClN2O3/c28-21-11-9-20(10-12-21)27(33-23-14-13-22(31)15-23)25-4-2-1-3-24(25)26(32)30(27)17-19-7-5-18(16-29)6-8-19/h1-14,22-23,31H,15,17H2
InChIKeySKFAHSDANAPQEA-UHFFFAOYSA-N
MW456.93 g/mol
LogP4.77
Rot. Bonds5

About 4-[[1-(4-chlorophenyl)-1-(4-hydroxycyclopent-2-en-1-yl)oxy-3-oxoisoindol-2-yl]methyl]benzonitrile

4-[[1-(4-chlorophenyl)-1-(4-hydroxycyclopent-2-en-1-yl)oxy-3-oxoisoindol-2-yl]methyl]benzonitrile (PubChem CID 67174441) has the molecular formula C27H21ClN2O3 and a molecular weight of 456.93 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)-1-(4-hydroxycyclopent-2-en-1-yl)oxy-3-oxoisoindol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)-1-(4-hydroxycyclopent-2-en-1-yl)oxy-3-oxoisoindol-2-yl]methyl]benzonitrile
PubChem CID67174441
Molecular FormulaC27H21ClN2O3
Molecular Weight456.93 g/mol
Exact Mass456.12
IUPAC Name4-[[1-(4-chlorophenyl)-1-(4-hydroxycyclopent-2-en-1-yl)oxy-3-oxoisoindol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C(=O)c3ccccc3C2(OC2C=CC(O)C2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H21ClN2O3/c28-21-11-9-20(10-12-21)27(33-23-14-13-22(31)15-23)25-4-2-1-3-24(25)26(32)30(27)17-19-7-5-18(16-29)6-8-19/h1-14,22-23,31H,15,17H2
InChIKeySKFAHSDANAPQEA-UHFFFAOYSA-N
XLogP4.77
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[[1-(4-chlorophenyl)-1-(4-hydroxycyclopent-2-en-1-yl)oxy-3-oxoisoindol-2-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)-1-(4-hydroxycyclopent-2-en-1-yl)oxy-3-oxoisoindol-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[1-(4-chlorophenyl)-1-(4-hydroxycyclopent-2-en-1-yl)oxy-3-oxoisoindol-2-yl]methyl]benzonitrile (CID 67174441) is 4-[[1-(4-chlorophenyl)-1-(4-hydroxycyclopent-2-en-1-yl)oxy-3-oxoisoindol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)-1-(4-hydroxycyclopent-2-en-1-yl)oxy-3-oxoisoindol-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[1-(4-chlorophenyl)-1-(4-hydroxycyclopent-2-en-1-yl)oxy-3-oxoisoindol-2-yl]methyl]benzonitrile is N#Cc1ccc(CN2C(=O)c3ccccc3C2(OC2C=CC(O)C2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[1-(4-chlorophenyl)-1-(4-hydroxycyclopent-2-en-1-yl)oxy-3-oxoisoindol-2-yl]methyl]benzonitrile?
The InChIKey is SKFAHSDANAPQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O3/c28-21-11-9-20(10-12-21)27(33-23-14-13-22(31)15-23)25-4-2-1-3-24(25)26(32)30(27)17-19-7-5-18(16-29)6-8-19/h1-14,22-23,31H,15,17H2.
What are the key properties of 4-[[1-(4-chlorophenyl)-1-(4-hydroxycyclopent-2-en-1-yl)oxy-3-oxoisoindol-2-yl]methyl]benzonitrile?
4-[[1-(4-chlorophenyl)-1-(4-hydroxycyclopent-2-en-1-yl)oxy-3-oxoisoindol-2-yl]methyl]benzonitrile has a molecular weight of 456.93 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)-1-(4-hydroxycyclopent-2-en-1-yl)oxy-3-oxoisoindol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 67174441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).