4-[4-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenoxy]benzonitrile

C22H18N2O3 — CID 1376705

IUPAC4-[4-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenoxy]benzonitrile
SMILESC[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(Oc4ccc(C#N)cc4)cc3)C(=O)[C@H]12
InChIInChI=1S/C22H18N2O3/c1-14-3-2-4-19-20(14)22(26)24(21(19)25)16-7-11-18(12-8-16)27-17-9-5-15(13-23)6-10-17/h2-3,5-12,14,19-20H,4H2,1H3/t14-,19+,20-/m1/s1
InChIKeyOYAYDMDBQZWWHI-VOBQZIQPSA-N
MW358.40 g/mol
LogP4.05
Rot. Bonds3

About 4-[4-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenoxy]benzonitrile

4-[4-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenoxy]benzonitrile (PubChem CID 1376705) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-[4-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenoxy]benzonitrile
PubChem CID1376705
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name4-[4-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenoxy]benzonitrile
SMILESC[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(Oc4ccc(C#N)cc4)cc3)C(=O)[C@H]12
InChIInChI=1S/C22H18N2O3/c1-14-3-2-4-19-20(14)22(26)24(21(19)25)16-7-11-18(12-8-16)27-17-9-5-15(13-23)6-10-17/h2-3,5-12,14,19-20H,4H2,1H3/t14-,19+,20-/m1/s1
InChIKeyOYAYDMDBQZWWHI-VOBQZIQPSA-N
XLogP4.05
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11903136
(3aS,4R,7aR)-2-[4-(3,4-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11902548
(3aS,4S,7aR)-2-[4-(3,4-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11902547
(3aS,4R,7aR)-4-methyl-2-[4-(3-methylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11881597
(3aS,4S,7aS)-4-methyl-2-[4-(3-methylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11881596
(3aS,4R,7aS)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6552598
(3aS,4R,7aS)-2-[4-(2-chlorophenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7428585
(3aR,4R,7aS)-4-methyl-2-[4-(2-phenylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11903399
(3aS,4S,7aR)-2-[4-(2,3-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98125824
4-[4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenoxy]benzonitrile
CID 7258770
(3aS,4R,7aR)-4-methyl-2-(4-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7404995
(1S,2S,6R,7R)-4-[4-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11900771

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenoxy]benzonitrile?
The IUPAC name of 4-[4-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenoxy]benzonitrile (CID 1376705) is 4-[4-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenoxy]benzonitrile.
What is the SMILES notation for 4-[4-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenoxy]benzonitrile?
The canonical SMILES for 4-[4-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenoxy]benzonitrile is C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(Oc4ccc(C#N)cc4)cc3)C(=O)[C@H]12.
What is the InChIKey of 4-[4-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenoxy]benzonitrile?
The InChIKey is OYAYDMDBQZWWHI-VOBQZIQPSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-14-3-2-4-19-20(14)22(26)24(21(19)25)16-7-11-18(12-8-16)27-17-9-5-15(13-23)6-10-17/h2-3,5-12,14,19-20H,4H2,1H3/t14-,19+,20-/m1/s1.
What are the key properties of 4-[4-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenoxy]benzonitrile?
4-[4-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenoxy]benzonitrile has a molecular weight of 358.40 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenoxy]benzonitrile is sourced from PubChem (CID 1376705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).