(2,4-dichlorophenyl) 4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

C22H19Cl2NO4 — CID 6567421

IUPAC(2,4-dichlorophenyl) 4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
SMILESC[C@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)Oc4ccc(Cl)cc4Cl)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C22H19Cl2NO4/c1-12-2-8-16-17(10-12)21(27)25(20(16)26)15-6-3-13(4-7-15)22(28)29-19-9-5-14(23)11-18(19)24/h3-7,9,11-12,16-17H,2,8,10H2,1H3/t12-,16-,17+/m0/s1
InChIKeyQTCJFMOFDDJBDD-AFAVFJNCSA-N
MW432.30 g/mol
LogP5.14
Rot. Bonds3

About (2,4-dichlorophenyl) 4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

(2,4-dichlorophenyl) 4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (PubChem CID 6567421) has the molecular formula C22H19Cl2NO4 and a molecular weight of 432.30 g/mol. Its IUPAC name is (2,4-dichlorophenyl) 4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) 4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
PubChem CID6567421
Molecular FormulaC22H19Cl2NO4
Molecular Weight432.30 g/mol
Exact Mass431.07
IUPAC Name(2,4-dichlorophenyl) 4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
SMILESC[C@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)Oc4ccc(Cl)cc4Cl)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C22H19Cl2NO4/c1-12-2-8-16-17(10-12)21(27)25(20(16)26)15-6-3-13(4-7-15)22(28)29-19-9-5-14(23)11-18(19)24/h3-7,9,11-12,16-17H,2,8,10H2,1H3/t12-,16-,17+/m0/s1
InChIKeyQTCJFMOFDDJBDD-AFAVFJNCSA-N
XLogP5.14
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.30
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-chlorobenzoate
CID 7297993
(3aR,5R,7aS)-2-(4-chlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7218094
[4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 4-methylbenzoate
CID 7297980
(4-methylphenyl) 4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7112812
(2,4-dichlorophenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
CID 4588332
(2,6-dimethylphenyl) 4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7856957
(2,6-dimethylphenyl) 4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 11917702
ethyl 4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2176334
4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7438754
[4-chloro-2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] furan-2-carboxylate
CID 2939288
[2-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] benzoate
CID 7124701
2-(3,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2732388

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) 4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The IUPAC name of (2,4-dichlorophenyl) 4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (CID 6567421) is (2,4-dichlorophenyl) 4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.
What is the SMILES notation for (2,4-dichlorophenyl) 4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The canonical SMILES for (2,4-dichlorophenyl) 4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is C[C@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)Oc4ccc(Cl)cc4Cl)cc3)C(=O)[C@@H]2C1.
What is the InChIKey of (2,4-dichlorophenyl) 4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
The InChIKey is QTCJFMOFDDJBDD-AFAVFJNCSA-N. The full InChI is InChI=1S/C22H19Cl2NO4/c1-12-2-8-16-17(10-12)21(27)25(20(16)26)15-6-3-13(4-7-15)22(28)29-19-9-5-14(23)11-18(19)24/h3-7,9,11-12,16-17H,2,8,10H2,1H3/t12-,16-,17+/m0/s1.
What are the key properties of (2,4-dichlorophenyl) 4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?
(2,4-dichlorophenyl) 4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate has a molecular weight of 432.30 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) 4-[(3aR,5S,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 6567421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).