(1,3-dioxoisoindol-2-yl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

C28H20N2O5 — CID 5121421

About (1,3-dioxoisoindol-2-yl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate

(1,3-dioxoisoindol-2-yl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 5121421) has the molecular formula C28H20N2O5 and a molecular weight of 464.48 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: (1,3-dioxoisoindol-2-yl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 5121421
• Molecular Formula: C28H20N2O5
• Molecular Weight: 464.48 g/mol
• Exact Mass: 464.14
• IUPAC Name: (1,3-dioxoisoindol-2-yl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: O=C(OCN1C(=O)c2ccccc2C1=O)c1c2c(nc3ccccc13)C(=Cc1ccco1)CCC2
• InChI: InChI=1S/C28H20N2O5/c31-26-19-9-1-2-10-20(19)27(32)30(26)16-35-28(33)24-21-11-3-4-13-23(21)29-25-17(7-5-12-22(24)25)15-18-8-6-14-34-18/h1-4,6,8-11,13-15H,5,7,12,16H2
• InChIKey: DUKOCOLDZWBTQB-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 89.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.48
LogP ≤ 5	5.12
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 (1,3-dioxoisoindol-2-yl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate (CID 5121421) is (1,3-dioxoisoindol-2-yl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is O=C(OCN1C(=O)c2ccccc2C1=O)c1c2c(nc3ccccc13)C(=Cc1ccco1)CCC2.

What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is DUKOCOLDZWBTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O5/c31-26-19-9-1-2-10-20(19)27(32)30(26)16-35-28(33)24-21-11-3-4-13-23(21)29-25-17(7-5-12-22(24)25)15-18-8-6-14-34-18/h1-4,6,8-11,13-15H,5,7,12,16H2.

What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate?

(1,3-dioxoisoindol-2-yl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 464.48 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1,3-dioxoisoindol-2-yl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 5121421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).