(2,5-dichlorophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

C17H17Cl2NO4 — CID 2672160

IUPAC(2,5-dichlorophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H17Cl2NO4/c18-10-5-6-13(19)14(9-10)24-15(21)7-8-20-16(22)11-3-1-2-4-12(11)17(20)23/h5-6,9,11-12H,1-4,7-8H2/t11-,12-/m0/s1
InChIKeyVQGVQLCXYPPHHR-RYUDHWBXSA-N
MW370.23 g/mol
LogP3.46
Rot. Bonds4

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

(2,5-dichlorophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (PubChem CID 2672160) has the molecular formula C17H17Cl2NO4 and a molecular weight of 370.23 g/mol. Its IUPAC name is (2,5-dichlorophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name(2,5-dichlorophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
PubChem CID2672160
Molecular FormulaC17H17Cl2NO4
Molecular Weight370.23 g/mol
Exact Mass369.05
IUPAC Name(2,5-dichlorophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H17Cl2NO4/c18-10-5-6-13(19)14(9-10)24-15(21)7-8-20-16(22)11-3-1-2-4-12(11)17(20)23/h5-6,9,11-12H,1-4,7-8H2/t11-,12-/m0/s1
InChIKeyVQGVQLCXYPPHHR-RYUDHWBXSA-N
XLogP3.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 53.46
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'}

Analyze (2,5-dichlorophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 78777163
(4-chloro-5-methyl-2-propan-2-ylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8863502
(2-chloro-4-cyanophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8928415
(2,5-dichlorophenyl) 3-cyclopentylpropanoate
CID 91712465
(4-chloro-2,6-dimethylphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8914044
(2-bromophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8753195
(2-methoxy-4-methylphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8862828
(4-tert-butyl-2-methylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8920627
(3,5-dimethylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 9097389
(3-methylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8764842
methyl 4-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxy]-3-methoxybenzoate
CID 8840326
[2-(4-chloroanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635506

Frequently Asked Questions

What is the IUPAC name of (2,5-dichlorophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The IUPAC name of (2,5-dichlorophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (CID 2672160) is (2,5-dichlorophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.
What is the SMILES notation for (2,5-dichlorophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The canonical SMILES for (2,5-dichlorophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Oc1cc(Cl)ccc1Cl.
What is the InChIKey of (2,5-dichlorophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is VQGVQLCXYPPHHR-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H17Cl2NO4/c18-10-5-6-13(19)14(9-10)24-15(21)7-8-20-16(22)11-3-1-2-4-12(11)17(20)23/h5-6,9,11-12H,1-4,7-8H2/t11-,12-/m0/s1.
What are the key properties of (2,5-dichlorophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
(2,5-dichlorophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate has a molecular weight of 370.23 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 2672160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).