(3aS,4R,7aS)-2-[4-(2-chlorophenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C21H18ClNO3 — CID 7428585

IUPAC(3aS,4R,7aS)-2-[4-(2-chlorophenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(Oc4ccccc4Cl)cc3)C(=O)[C@@H]12
InChIInChI=1S/C21H18ClNO3/c1-13-5-4-6-16-19(13)21(25)23(20(16)24)14-9-11-15(12-10-14)26-18-8-3-2-7-17(18)22/h2-5,7-13,16,19H,6H2,1H3/t13-,16+,19+/m1/s1
InChIKeyDQBMCXZHIPBGIK-AZOIQLNYSA-N
MW367.83 g/mol
LogP4.83
Rot. Bonds3

About (3aS,4R,7aS)-2-[4-(2-chlorophenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aS)-2-[4-(2-chlorophenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 7428585) has the molecular formula C21H18ClNO3 and a molecular weight of 367.83 g/mol. Its IUPAC name is (3aS,4R,7aS)-2-[4-(2-chlorophenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aS)-2-[4-(2-chlorophenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID7428585
Molecular FormulaC21H18ClNO3
Molecular Weight367.83 g/mol
Exact Mass367.10
IUPAC Name(3aS,4R,7aS)-2-[4-(2-chlorophenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(Oc4ccccc4Cl)cc3)C(=O)[C@@H]12
InChIInChI=1S/C21H18ClNO3/c1-13-5-4-6-16-19(13)21(25)23(20(16)24)14-9-11-15(12-10-14)26-18-8-3-2-7-17(18)22/h2-5,7-13,16,19H,6H2,1H3/t13-,16+,19+/m1/s1
InChIKeyDQBMCXZHIPBGIK-AZOIQLNYSA-N
XLogP4.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,4R,7aS)-2-[4-(2-chlorophenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione 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

(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
(3aS,4R,7aS)-2-[4-(2,6-dimethylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6552598
(3aR,4R,7aR)-2-[4-(4-tert-butylphenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11903136
(3aS,4S,7aS)-4-methyl-2-[4-(3-methylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11881596
(3aS,4R,7aR)-4-methyl-2-[4-(3-methylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11881597
4-[4-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenoxy]benzonitrile
CID 1376705
(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
(3aR,4S,7aR)-2-(3-chloro-4-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98353824
2-(3,5-dichlorophenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 14151443
(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 (3aS,4R,7aS)-2-[4-(2-chlorophenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aS)-2-[4-(2-chlorophenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 7428585) is (3aS,4R,7aS)-2-[4-(2-chlorophenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aS)-2-[4-(2-chlorophenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aS)-2-[4-(2-chlorophenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(Oc4ccccc4Cl)cc3)C(=O)[C@@H]12.
What is the InChIKey of (3aS,4R,7aS)-2-[4-(2-chlorophenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is DQBMCXZHIPBGIK-AZOIQLNYSA-N. The full InChI is InChI=1S/C21H18ClNO3/c1-13-5-4-6-16-19(13)21(25)23(20(16)24)14-9-11-15(12-10-14)26-18-8-3-2-7-17(18)22/h2-5,7-13,16,19H,6H2,1H3/t13-,16+,19+/m1/s1.
What are the key properties of (3aS,4R,7aS)-2-[4-(2-chlorophenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aS)-2-[4-(2-chlorophenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 367.83 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-2-[4-(2-chlorophenoxy)phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 7428585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).