(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one

C22H22Cl3NO — CID 58952097

IUPAC(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
SMILESC[C@H]1NC(=O)[C@]2(C)CC[C@@H](c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@H]12
InChIInChI=1S/C22H22Cl3NO/c1-12-20-19(13-3-5-14(23)6-4-13)17(9-10-22(20,2)21(27)26-12)16-8-7-15(24)11-18(16)25/h3-8,11-12,17,19-20H,9-10H2,1-2H3,(H,26,27)/t12-,17+,19+,20+,22-/m1/s1
InChIKeyIULCKLZUEAJXAT-DTMRDQARSA-N
MW422.78 g/mol
LogP6.45
Rot. Bonds2

About (3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one

(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one (PubChem CID 58952097) has the molecular formula C22H22Cl3NO and a molecular weight of 422.78 g/mol. Its IUPAC name is (3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
PubChem CID58952097
Molecular FormulaC22H22Cl3NO
Molecular Weight422.78 g/mol
Exact Mass421.08
IUPAC Name(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
SMILESC[C@H]1NC(=O)[C@]2(C)CC[C@@H](c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@H]12
InChIInChI=1S/C22H22Cl3NO/c1-12-20-19(13-3-5-14(23)6-4-13)17(9-10-22(20,2)21(27)26-12)16-8-7-15(24)11-18(16)25/h3-8,11-12,17,19-20H,9-10H2,1-2H3,(H,26,27)/t12-,17+,19+,20+,22-/m1/s1
InChIKeyIULCKLZUEAJXAT-DTMRDQARSA-N
XLogP6.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.78
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The IUPAC name of (3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one (CID 58952097) is (3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The canonical SMILES for (3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one is C[C@H]1NC(=O)[C@]2(C)CC[C@@H](c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@H]12.
What is the InChIKey of (3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The InChIKey is IULCKLZUEAJXAT-DTMRDQARSA-N. The full InChI is InChI=1S/C22H22Cl3NO/c1-12-20-19(13-3-5-14(23)6-4-13)17(9-10-22(20,2)21(27)26-12)16-8-7-15(24)11-18(16)25/h3-8,11-12,17,19-20H,9-10H2,1-2H3,(H,26,27)/t12-,17+,19+,20+,22-/m1/s1.
What are the key properties of (3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one has a molecular weight of 422.78 g/mol, XLogP of 6.45, 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,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one is sourced from PubChem (CID 58952097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).