2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate

C33H28N2O5 — CID 3903170

About 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 3903170) has the molecular formula C33H28N2O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 3903170
• Molecular Formula: C33H28N2O5
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.20
• IUPAC Name: 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: COc1ccc(C=C2CC(C)Cc3c2nc2ccccc2c3C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C33H28N2O5/c1-20-17-22(19-21-11-13-23(39-2)14-12-21)30-27(18-20)29(26-9-5-6-10-28(26)34-30)33(38)40-16-15-35-31(36)24-7-3-4-8-25(24)32(35)37/h3-14,19-20H,15-18H2,1-2H3
• InChIKey: LTKQKFPGXXFQCL-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 85.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (CID 3903170) is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is COc1ccc(C=C2CC(C)Cc3c2nc2ccccc2c3C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1.

What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is LTKQKFPGXXFQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O5/c1-20-17-22(19-21-11-13-23(39-2)14-12-21)30-27(18-20)29(26-9-5-6-10-28(26)34-30)33(38)40-16-15-35-31(36)24-7-3-4-8-25(24)32(35)37/h3-14,19-20H,15-18H2,1-2H3.

What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?

2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 532.60 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(4-methoxyphenyl)methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 3903170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).