(3aR,4R,5S,7aS)-5-(4-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one

C21H19Cl2NO — CID 143512400

IUPAC(3aR,4R,5S,7aS)-5-(4-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one
SMILESCc1cc(Cl)ccc1[C@H]1C=C[C@@H]2C(=O)NC[C@@H]2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl2NO/c1-12-10-15(23)6-7-16(12)17-8-9-18-19(11-24-21(18)25)20(17)13-2-4-14(22)5-3-13/h2-10,17-20H,11H2,1H3,(H,24,25)/t17-,18+,19+,20-/m1/s1
InChIKeyFTKSZQKHUZYOAO-FUMNGEBKSA-N
MW372.30 g/mol
LogP5.10
Rot. Bonds2

About (3aR,4R,5S,7aS)-5-(4-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one

(3aR,4R,5S,7aS)-5-(4-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one (PubChem CID 143512400) has the molecular formula C21H19Cl2NO and a molecular weight of 372.30 g/mol. Its IUPAC name is (3aR,4R,5S,7aS)-5-(4-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one.

Molecular Properties

Compound Name(3aR,4R,5S,7aS)-5-(4-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one
PubChem CID143512400
Molecular FormulaC21H19Cl2NO
Molecular Weight372.30 g/mol
Exact Mass371.08
IUPAC Name(3aR,4R,5S,7aS)-5-(4-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one
SMILESCc1cc(Cl)ccc1[C@H]1C=C[C@@H]2C(=O)NC[C@@H]2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H19Cl2NO/c1-12-10-15(23)6-7-16(12)17-8-9-18-19(11-24-21(18)25)20(17)13-2-4-14(22)5-3-13/h2-10,17-20H,11H2,1H3,(H,24,25)/t17-,18+,19+,20-/m1/s1
InChIKeyFTKSZQKHUZYOAO-FUMNGEBKSA-N
XLogP5.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.30
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dichlorophenyl)-5-(4-methylphenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one
CID 143511997
(3aS,4S,5S,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
CID 58952389
(3aS,4S,5S,7aS)-4,5-bis(4-chlorophenyl)-6-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
CID 58952312
4-[4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylbenzonitrile;ethane
CID 143512314
4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
CID 25006494
(3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
CID 58952102
4-[(3aS,4S,5R,7aR)-4-(4-chlorophenyl)-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-chlorobenzonitrile
CID 58952163
(7S)-7-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-3-methylidene-1,2,3a,4,5,6,7,7a-octahydroisoindole;ethane
CID 143512154
(2R)-2-(4-chloro-2-methylphenyl)azetidine
CID 130665012
4-(4-chloro-2-methylphenyl)oxane-2,6-dione
CID 86662457
4-[(3aS,4S,5R,7aR)-5-[4-chloro-2-(iodomethyl)phenyl]-1-oxo-2,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]benzonitrile
CID 89343960
chlorobenzene;5-(2,4-dichlorophenyl)-7-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
CID 143512425

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,7aS)-5-(4-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The IUPAC name of (3aR,4R,5S,7aS)-5-(4-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one (CID 143512400) is (3aR,4R,5S,7aS)-5-(4-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one.
What is the SMILES notation for (3aR,4R,5S,7aS)-5-(4-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The canonical SMILES for (3aR,4R,5S,7aS)-5-(4-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one is Cc1cc(Cl)ccc1[C@H]1C=C[C@@H]2C(=O)NC[C@@H]2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3aR,4R,5S,7aS)-5-(4-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The InChIKey is FTKSZQKHUZYOAO-FUMNGEBKSA-N. The full InChI is InChI=1S/C21H19Cl2NO/c1-12-10-15(23)6-7-16(12)17-8-9-18-19(11-24-21(18)25)20(17)13-2-4-14(22)5-3-13/h2-10,17-20H,11H2,1H3,(H,24,25)/t17-,18+,19+,20-/m1/s1.
What are the key properties of (3aR,4R,5S,7aS)-5-(4-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
(3aR,4R,5S,7aS)-5-(4-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one has a molecular weight of 372.30 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,7aS)-5-(4-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2,3,3a,4,5,7a-hexahydroisoindol-1-one is sourced from PubChem (CID 143512400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).