[4-[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino]oxy-3-methyl-3-morpholin-4-yl-4-oxobutyl] benzoate

C40H41N3O6 — CID 88591688

About [4-[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino]oxy-3-methyl-3-morpholin-4-yl-4-oxobutyl] benzoate

[4-[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino]oxy-3-methyl-3-morpholin-4-yl-4-oxobutyl] benzoate (PubChem CID 88591688) has the molecular formula C40H41N3O6 and a molecular weight of 659.78 g/mol. Its IUPAC name is [4-[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino]oxy-3-methyl-3-morpholin-4-yl-4-oxobutyl] benzoate.

Molecular Properties

• Compound Name: [4-[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino]oxy-3-methyl-3-morpholin-4-yl-4-oxobutyl] benzoate
• PubChem CID: 88591688
• Molecular Formula: C40H41N3O6
• Molecular Weight: 659.78 g/mol
• Exact Mass: 659.30
• IUPAC Name: [4-[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino]oxy-3-methyl-3-morpholin-4-yl-4-oxobutyl] benzoate
• SMILES: CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(C)=N/OC(=O)C(C)(CCOC(=O)c3ccccc3)N3CCOCC3)ccc21
• InChI: InChI=1S/C40H41N3O6/c1-5-43-35-17-15-30(25-33(35)34-26-31(16-18-36(34)43)37(44)32-14-10-9-11-27(32)2)28(3)41-49-39(46)40(4,42-20-23-47-24-21-42)19-22-48-38(45)29-12-7-6-8-13-29/h6-18,25-26H,5,19-24H2,1-4H3/b41-28+
• InChIKey: WPRRKFLJYPDVLG-SISPBFPDSA-N
• XLogP: 6.96
• TPSA: 99.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.78
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino]oxy-3-methyl-3-morpholin-4-yl-4-oxobutyl] benzoate?

The IUPAC name of [4-[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino]oxy-3-methyl-3-morpholin-4-yl-4-oxobutyl] benzoate (CID 88591688) is [4-[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino]oxy-3-methyl-3-morpholin-4-yl-4-oxobutyl] benzoate.

What is the SMILES notation for [4-[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino]oxy-3-methyl-3-morpholin-4-yl-4-oxobutyl] benzoate?

The canonical SMILES for [4-[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino]oxy-3-methyl-3-morpholin-4-yl-4-oxobutyl] benzoate is CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(C)=N/OC(=O)C(C)(CCOC(=O)c3ccccc3)N3CCOCC3)ccc21.

What is the InChIKey of [4-[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino]oxy-3-methyl-3-morpholin-4-yl-4-oxobutyl] benzoate?

The InChIKey is WPRRKFLJYPDVLG-SISPBFPDSA-N. The full InChI is InChI=1S/C40H41N3O6/c1-5-43-35-17-15-30(25-33(35)34-26-31(16-18-36(34)43)37(44)32-14-10-9-11-27(32)2)28(3)41-49-39(46)40(4,42-20-23-47-24-21-42)19-22-48-38(45)29-12-7-6-8-13-29/h6-18,25-26H,5,19-24H2,1-4H3/b41-28+.

What are the key properties of [4-[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino]oxy-3-methyl-3-morpholin-4-yl-4-oxobutyl] benzoate?

[4-[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino]oxy-3-methyl-3-morpholin-4-yl-4-oxobutyl] benzoate has a molecular weight of 659.78 g/mol, XLogP of 6.96, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino]oxy-3-methyl-3-morpholin-4-yl-4-oxobutyl] benzoate is sourced from PubChem (CID 88591688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).