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

C24H24Cl3NO — CID 58952381

IUPAC(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-diethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one
SMILESCC[C@H]1NC(=O)[C@]2(CC)C=C[C@@H](c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@H]12
InChIInChI=1S/C24H24Cl3NO/c1-3-20-22-21(14-5-7-15(25)8-6-14)18(17-10-9-16(26)13-19(17)27)11-12-24(22,4-2)23(29)28-20/h5-13,18,20-22H,3-4H2,1-2H3,(H,28,29)/t18-,20+,21-,22-,24+/m0/s1
InChIKeyGIJDJRIYKURXLS-RFFFMIPGSA-N
MW448.82 g/mol
LogP7.01
Rot. Bonds4

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

(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-diethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one (PubChem CID 58952381) has the molecular formula C24H24Cl3NO and a molecular weight of 448.82 g/mol. Its IUPAC name is (3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-diethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-diethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one
PubChem CID58952381
Molecular FormulaC24H24Cl3NO
Molecular Weight448.82 g/mol
Exact Mass447.09
IUPAC Name(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-diethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one
SMILESCC[C@H]1NC(=O)[C@]2(CC)C=C[C@@H](c3ccc(Cl)cc3Cl)[C@H](c3ccc(Cl)cc3)[C@H]12
InChIInChI=1S/C24H24Cl3NO/c1-3-20-22-21(14-5-7-15(25)8-6-14)18(17-10-9-16(26)13-19(17)27)11-12-24(22,4-2)23(29)28-20/h5-13,18,20-22H,3-4H2,1-2H3,(H,28,29)/t18-,20+,21-,22-,24+/m0/s1
InChIKeyGIJDJRIYKURXLS-RFFFMIPGSA-N
XLogP7.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.82
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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-diethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one?
The IUPAC name of (3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-diethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one (CID 58952381) is (3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-diethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-diethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one?
The canonical SMILES for (3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-diethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one is CC[C@H]1NC(=O)[C@]2(CC)C=C[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-diethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one?
The InChIKey is GIJDJRIYKURXLS-RFFFMIPGSA-N. The full InChI is InChI=1S/C24H24Cl3NO/c1-3-20-22-21(14-5-7-15(25)8-6-14)18(17-10-9-16(26)13-19(17)27)11-12-24(22,4-2)23(29)28-20/h5-13,18,20-22H,3-4H2,1-2H3,(H,28,29)/t18-,20+,21-,22-,24+/m0/s1.
What are the key properties of (3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-diethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one?
(3R,3aS,4S,5R,7aR)-4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-3,7a-diethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one has a molecular weight of 448.82 g/mol, XLogP of 7.01, 4 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-diethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one is sourced from PubChem (CID 58952381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).