4-[4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]benzonitrile

C22H20N2O3 — CID 7258770

IUPAC4-[4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]benzonitrile
SMILESC[C@H]1CC[C@@H]2C(=O)N(c3ccc(Oc4ccc(C#N)cc4)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C22H20N2O3/c1-14-2-11-19-20(12-14)22(26)24(21(19)25)16-5-9-18(10-6-16)27-17-7-3-15(13-23)4-8-17/h3-10,14,19-20H,2,11-12H2,1H3/t14-,19-,20+/m0/s1
InChIKeyKJWSKORJFCFRHG-PNHOKKKMSA-N
MW360.41 g/mol
LogP4.28
Rot. Bonds3

About 4-[4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]benzonitrile

4-[4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]benzonitrile (PubChem CID 7258770) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is 4-[4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]benzonitrile
PubChem CID7258770
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name4-[4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]benzonitrile
SMILESC[C@H]1CC[C@@H]2C(=O)N(c3ccc(Oc4ccc(C#N)cc4)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C22H20N2O3/c1-14-2-11-19-20(12-14)22(26)24(21(19)25)16-5-9-18(10-6-16)27-17-7-3-15(13-23)4-8-17/h3-10,14,19-20H,2,11-12H2,1H3/t14-,19-,20+/m0/s1
InChIKeyKJWSKORJFCFRHG-PNHOKKKMSA-N
XLogP4.28
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]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-[4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]benzonitrile?
The IUPAC name of 4-[4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]benzonitrile (CID 7258770) is 4-[4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]benzonitrile.
What is the SMILES notation for 4-[4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]benzonitrile?
The canonical SMILES for 4-[4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]benzonitrile is C[C@H]1CC[C@@H]2C(=O)N(c3ccc(Oc4ccc(C#N)cc4)cc3)C(=O)[C@@H]2C1.
What is the InChIKey of 4-[4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]benzonitrile?
The InChIKey is KJWSKORJFCFRHG-PNHOKKKMSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-14-2-11-19-20(12-14)22(26)24(21(19)25)16-5-9-18(10-6-16)27-17-7-3-15(13-23)4-8-17/h3-10,14,19-20H,2,11-12H2,1H3/t14-,19-,20+/m0/s1.
What are the key properties of 4-[4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]benzonitrile?
4-[4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]benzonitrile has a molecular weight of 360.41 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]benzonitrile is sourced from PubChem (CID 7258770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).