(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C26H22ClNO2 — CID 11900144

IUPAC(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@H](c1ccccc1)CC[C@@H]2c1ccccc1
InChIInChI=1S/C26H22ClNO2/c27-19-11-13-20(14-12-19)28-25(29)23-21(17-7-3-1-4-8-17)15-16-22(24(23)26(28)30)18-9-5-2-6-10-18/h1-14,21-24H,15-16H2/t21-,22+,23-,24-/m1/s1
InChIKeyUQVFRDYSNFTPFB-UEQSERJNSA-N
MW415.92 g/mol
LogP5.81
Rot. Bonds3

About (3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 11900144) has the molecular formula C26H22ClNO2 and a molecular weight of 415.92 g/mol. Its IUPAC name is (3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID11900144
Molecular FormulaC26H22ClNO2
Molecular Weight415.92 g/mol
Exact Mass415.13
IUPAC Name(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@H](c1ccccc1)CC[C@@H]2c1ccccc1
InChIInChI=1S/C26H22ClNO2/c27-19-11-13-20(14-12-19)28-25(29)23-21(17-7-3-1-4-8-17)15-16-22(24(23)26(28)30)18-9-5-2-6-10-18/h1-14,21-24H,15-16H2/t21-,22+,23-,24-/m1/s1
InChIKeyUQVFRDYSNFTPFB-UEQSERJNSA-N
XLogP5.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100871293
(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11915068
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124775903
(3aS,5R,7aR)-2-(4-chlorophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100807704
1-(4-chlorophenyl)-3,4-diphenylpyrrolidine-2,5-dione
CID 71556473
(3aR,3bS,9aS,9bR)-2-(4-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
CID 7221326
(3aR,4R,7S,7aS)-2-(3-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11890781
(3aR,4R,7R,7aR)-2-(2-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124767257
4-(4-chlorophenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 3560766
(3aR,4R,7R,7aR)-2-(2-ethylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124766991
(1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 98343423
(2R,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7367459

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 11900144) is (3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@H](c1ccccc1)CC[C@@H]2c1ccccc1.
What is the InChIKey of (3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is UQVFRDYSNFTPFB-UEQSERJNSA-N. The full InChI is InChI=1S/C26H22ClNO2/c27-19-11-13-20(14-12-19)28-25(29)23-21(17-7-3-1-4-8-17)15-16-22(24(23)26(28)30)18-9-5-2-6-10-18/h1-14,21-24H,15-16H2/t21-,22+,23-,24-/m1/s1.
What are the key properties of (3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 415.92 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 11900144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).