(3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one

C21H18Cl3NO — CID 58952102

IUPAC(3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
SMILESC[C@H]1NC(=O)[C@H]2C=C[C@@H](c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]21
InChIInChI=1S/C21H18Cl3NO/c1-11-19-17(21(26)25-11)9-8-16(15-7-6-14(23)10-18(15)24)20(19)12-2-4-13(22)5-3-12/h2-11,16-17,19-20H,1H3,(H,25,26)/t11-,16+,17+,19-,20+/m1/s1
InChIKeyDJMWQJOVYNJOKY-YGNWVFQLSA-N
MW406.74 g/mol
LogP5.83
Rot. Bonds2

About (3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one

(3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one (PubChem CID 58952102) has the molecular formula C21H18Cl3NO and a molecular weight of 406.74 g/mol. Its IUPAC name is (3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
PubChem CID58952102
Molecular FormulaC21H18Cl3NO
Molecular Weight406.74 g/mol
Exact Mass405.05
IUPAC Name(3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one
SMILESC[C@H]1NC(=O)[C@H]2C=C[C@@H](c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]21
InChIInChI=1S/C21H18Cl3NO/c1-11-19-17(21(26)25-11)9-8-16(15-7-6-14(23)10-18(15)24)20(19)12-2-4-13(22)5-3-12/h2-11,16-17,19-20H,1H3,(H,25,26)/t11-,16+,17+,19-,20+/m1/s1
InChIKeyDJMWQJOVYNJOKY-YGNWVFQLSA-N
XLogP5.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.74
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The IUPAC name of (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) is (3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one.
What is the SMILES notation for (3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The canonical SMILES for (3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one is C[C@H]1NC(=O)[C@H]2C=C[C@@H](c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@@H]21.
What is the InChIKey of (3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
The InChIKey is DJMWQJOVYNJOKY-YGNWVFQLSA-N. The full InChI is InChI=1S/C21H18Cl3NO/c1-11-19-17(21(26)25-11)9-8-16(15-7-6-14(23)10-18(15)24)20(19)12-2-4-13(22)5-3-12/h2-11,16-17,19-20H,1H3,(H,25,26)/t11-,16+,17+,19-,20+/m1/s1.
What are the key properties of (3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one?
(3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one has a molecular weight of 406.74 g/mol, XLogP of 5.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,5R,7aS)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3-methyl-2,3,3a,4,5,7a-hexahydroisoindol-1-one is sourced from PubChem (CID 58952102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).