[4-(4-cyanophenyl)phenyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

C24H20N2O4 — CID 8961360

IUPAC[4-(4-cyanophenyl)phenyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESN#Cc1ccc(-c2ccc(OC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1
InChIInChI=1S/C24H20N2O4/c25-15-16-5-7-17(8-6-16)18-9-11-19(12-10-18)30-22(27)13-14-26-23(28)20-3-1-2-4-21(20)24(26)29/h1-2,5-12,20-21H,3-4,13-14H2/t20-,21-/m1/s1
InChIKeyKRNIOFUSWCKCLN-NHCUHLMSSA-N
MW400.43 g/mol
LogP3.47
Rot. Bonds5

About [4-(4-cyanophenyl)phenyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

[4-(4-cyanophenyl)phenyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 8961360) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID8961360
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name[4-(4-cyanophenyl)phenyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESN#Cc1ccc(-c2ccc(OC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1
InChIInChI=1S/C24H20N2O4/c25-15-16-5-7-17(8-6-16)18-9-11-19(12-10-18)30-22(27)13-14-26-23(28)20-3-1-2-4-21(20)24(26)29/h1-2,5-12,20-21H,3-4,13-14H2/t20-,21-/m1/s1
InChIKeyKRNIOFUSWCKCLN-NHCUHLMSSA-N
XLogP3.47
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(4-cyanophenyl)phenyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

(4-chlorophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7741188
(4-cyanophenyl)methyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351099
(4-phenoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 9097933
naphthalen-2-yl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7926836
cyanomethyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351116
cyanomethyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351115
[4-(4-cyanophenyl)phenyl] 3-(3-methyl-2-oxobenzimidazol-1-yl)propanoate
CID 16590895
dimethyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]benzene-1,3-dicarboxylate
CID 8892830
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]propanehydrazide
CID 26002981
4-[[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]methyl]benzonitrile
CID 7952243
(2,3,6-trimethylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7700403
(4-methyl-2-oxochromen-7-yl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 9097907

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 8961360) is [4-(4-cyanophenyl)phenyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is N#Cc1ccc(-c2ccc(OC(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is KRNIOFUSWCKCLN-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H20N2O4/c25-15-16-5-7-17(8-6-16)18-9-11-19(12-10-18)30-22(27)13-14-26-23(28)20-3-1-2-4-21(20)24(26)29/h1-2,5-12,20-21H,3-4,13-14H2/t20-,21-/m1/s1.
What are the key properties of [4-(4-cyanophenyl)phenyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
[4-(4-cyanophenyl)phenyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 400.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 8961360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).