diethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate

C35H30ClFN2O7 — CID 71953654

About diethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate

diethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 71953654) has the molecular formula C35H30ClFN2O7 and a molecular weight of 645.08 g/mol. Its IUPAC name is diethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 71953654
• Molecular Formula: C35H30ClFN2O7
• Molecular Weight: 645.08 g/mol
• Exact Mass: 644.17
• IUPAC Name: diethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
• SMILES: CCOC(=O)c1cc(NC(=O)COC(=O)c2c3c(nc4ccccc24)C(=Cc2c(F)cccc2Cl)CCC3)cc(C(=O)OCC)c1
• InChI: InChI=1S/C35H30ClFN2O7/c1-3-44-33(41)21-15-22(34(42)45-4-2)17-23(16-21)38-30(40)19-46-35(43)31-24-10-5-6-14-29(24)39-32-20(9-7-11-25(31)32)18-26-27(36)12-8-13-28(26)37/h5-6,8,10,12-18H,3-4,7,9,11,19H2,1-2H3,(H,38,40)
• InChIKey: GDXQYKLGMCWMFV-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 120.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.08
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate?

The IUPAC name of diethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate (CID 71953654) is diethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate.

What is the SMILES notation for diethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate?

The canonical SMILES for diethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate is CCOC(=O)c1cc(NC(=O)COC(=O)c2c3c(nc4ccccc24)C(=Cc2c(F)cccc2Cl)CCC3)cc(C(=O)OCC)c1.

What is the InChIKey of diethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate?

The InChIKey is GDXQYKLGMCWMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClFN2O7/c1-3-44-33(41)21-15-22(34(42)45-4-2)17-23(16-21)38-30(40)19-46-35(43)31-24-10-5-6-14-29(24)39-32-20(9-7-11-25(31)32)18-26-27(36)12-8-13-28(26)37/h5-6,8,10,12-18H,3-4,7,9,11,19H2,1-2H3,(H,38,40).

What are the key properties of diethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate?

diethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 645.08 g/mol, XLogP of 7.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5-[[2-[4-[(2-chloro-6-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 71953654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).