Ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate

C₂₂H₂₅NO₃ — CID 134332465

About Ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate

Ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate (PubChem CID 134332465) has the molecular formula C₂₂H₂₅NO₃ and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate.

Molecular Properties

• Compound Name: Ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate
• PubChem CID: 134332465
• Molecular Formula: C₂₂H₂₅NO₃
• Molecular Weight: 351.45 g/mol
• Exact Mass: 351.18
• IUPAC Name: ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate
• SMILES: CCOC(=O)Cc1c(C)c2c(c(C)c1-c1ccc(C)cc1)CN(C=O)C2
• InChI: InChI=1S/C22H25NO3/c1-5-26-21(25)10-18-15(3)19-11-23(13-24)12-20(19)16(4)22(18)17-8-6-14(2)7-9-17/h6-9,13H,5,10-12H2,1-4H3
• InChIKey: QVUWYVCZJOUPIZ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.45
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate?

The IUPAC name of Ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate (CID 134332465) is ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate.

What is the SMILES notation for Ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate?

The canonical SMILES for Ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate is CCOC(=O)Cc1c(C)c2c(c(C)c1-c1ccc(C)cc1)CN(C=O)C2.

What is the InChIKey of Ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate?

The InChIKey is QVUWYVCZJOUPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-5-26-21(25)10-18-15(3)19-11-23(13-24)12-20(19)16(4)22(18)17-8-6-14(2)7-9-17/h6-9,13H,5,10-12H2,1-4H3.

What are the key properties of Ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate?

Ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate has a molecular weight of 351.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate is sourced from PubChem (CID 134332465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134332465 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.