[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate

C33H31NO3 — CID 3950622

About [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (PubChem CID 3950622) has the molecular formula C33H31NO3 and a molecular weight of 489.62 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
• PubChem CID: 3950622
• Molecular Formula: C33H31NO3
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.23
• IUPAC Name: [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
• SMILES: Cc1cc(C)c(C(=O)COC(=O)c2c3c(nc4ccccc24)C(=Cc2ccccc2)CC(C)C3)cc1C
• InChI: InChI=1S/C33H31NO3/c1-20-14-25(18-24-10-6-5-7-11-24)32-28(15-20)31(26-12-8-9-13-29(26)34-32)33(36)37-19-30(35)27-17-22(3)21(2)16-23(27)4/h5-13,16-18,20H,14-15,19H2,1-4H3
• InChIKey: QEIQALFFSYCFIM-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 56.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?

The IUPAC name of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate (CID 3950622) is [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate.

What is the SMILES notation for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?

The canonical SMILES for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is Cc1cc(C)c(C(=O)COC(=O)c2c3c(nc4ccccc24)C(=Cc2ccccc2)CC(C)C3)cc1C.

What is the InChIKey of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?

The InChIKey is QEIQALFFSYCFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO3/c1-20-14-25(18-24-10-6-5-7-11-24)32-28(15-20)31(26-12-8-9-13-29(26)34-32)33(36)37-19-30(35)27-17-22(3)21(2)16-23(27)4/h5-13,16-18,20H,14-15,19H2,1-4H3.

What are the key properties of [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate?

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate is sourced from PubChem (CID 3950622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).