(2,4-dimethylphenyl) 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

C29H27NO4 — CID 124580220

About (2,4-dimethylphenyl) 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate

(2,4-dimethylphenyl) 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (PubChem CID 124580220) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

Molecular Properties

• Compound Name: (2,4-dimethylphenyl) 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
• PubChem CID: 124580220
• Molecular Formula: C29H27NO4
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.19
• IUPAC Name: (2,4-dimethylphenyl) 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
• SMILES: Cc1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](c5ccccc5)CC[C@H]4C3=O)c2)c(C)c1
• InChI: InChI=1S/C29H27NO4/c1-18-11-14-26(19(2)15-18)34-29(33)22-9-6-10-23(16-22)30-27(31)24-13-12-21(17-25(24)28(30)32)20-7-4-3-5-8-20/h3-11,14-16,21,24-25H,12-13,17H2,1-2H3/t21-,24-,25+/m1/s1
• InChIKey: DZUUQLJEPQSGLU-SDUSCBPUSA-N
• XLogP: 5.60
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

The IUPAC name of (2,4-dimethylphenyl) 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate (CID 124580220) is (2,4-dimethylphenyl) 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate.

What is the SMILES notation for (2,4-dimethylphenyl) 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

The canonical SMILES for (2,4-dimethylphenyl) 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is Cc1ccc(OC(=O)c2cccc(N3C(=O)[C@H]4C[C@H](c5ccccc5)CC[C@H]4C3=O)c2)c(C)c1.

What is the InChIKey of (2,4-dimethylphenyl) 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

The InChIKey is DZUUQLJEPQSGLU-SDUSCBPUSA-N. The full InChI is InChI=1S/C29H27NO4/c1-18-11-14-26(19(2)15-18)34-29(33)22-9-6-10-23(16-22)30-27(31)24-13-12-21(17-25(24)28(30)32)20-7-4-3-5-8-20/h3-11,14-16,21,24-25H,12-13,17H2,1-2H3/t21-,24-,25+/m1/s1.

What are the key properties of (2,4-dimethylphenyl) 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate?

(2,4-dimethylphenyl) 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate has a molecular weight of 453.54 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-dimethylphenyl) 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 124580220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).