ethyl 4-[[(5E)-3-[(4-ethoxyphenyl)methyl]-5-[(9-ethylcarbazol-3-yl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzoate

C36H33N3O5 — CID 58958964

About ethyl 4-[[(5E)-3-[(4-ethoxyphenyl)methyl]-5-[(9-ethylcarbazol-3-yl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzoate

ethyl 4-[[(5E)-3-[(4-ethoxyphenyl)methyl]-5-[(9-ethylcarbazol-3-yl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzoate (PubChem CID 58958964) has the molecular formula C36H33N3O5 and a molecular weight of 587.68 g/mol. Its IUPAC name is ethyl 4-[[(5E)-3-[(4-ethoxyphenyl)methyl]-5-[(9-ethylcarbazol-3-yl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[(5E)-3-[(4-ethoxyphenyl)methyl]-5-[(9-ethylcarbazol-3-yl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzoate
• PubChem CID: 58958964
• Molecular Formula: C36H33N3O5
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.24
• IUPAC Name: ethyl 4-[[(5E)-3-[(4-ethoxyphenyl)methyl]-5-[(9-ethylcarbazol-3-yl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1ccc(/N=C2\O/C(=C/c3ccc4c(c3)c3ccccc3n4CC)C(=O)N2Cc2ccc(OCC)cc2)cc1
• InChI: InChI=1S/C36H33N3O5/c1-4-38-31-10-8-7-9-29(31)30-21-25(13-20-32(30)38)22-33-34(40)39(23-24-11-18-28(19-12-24)42-5-2)36(44-33)37-27-16-14-26(15-17-27)35(41)43-6-3/h7-22H,4-6,23H2,1-3H3/b33-22+,37-36-
• InChIKey: SPBGFAIZBQKMCU-GSWUPSMCSA-N
• XLogP: 7.48
• TPSA: 82.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(5E)-3-[(4-ethoxyphenyl)methyl]-5-[(9-ethylcarbazol-3-yl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 4-[[(5E)-3-[(4-ethoxyphenyl)methyl]-5-[(9-ethylcarbazol-3-yl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzoate (CID 58958964) is ethyl 4-[[(5E)-3-[(4-ethoxyphenyl)methyl]-5-[(9-ethylcarbazol-3-yl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzoate.

What is the SMILES notation for ethyl 4-[[(5E)-3-[(4-ethoxyphenyl)methyl]-5-[(9-ethylcarbazol-3-yl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzoate?

The canonical SMILES for ethyl 4-[[(5E)-3-[(4-ethoxyphenyl)methyl]-5-[(9-ethylcarbazol-3-yl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2\O/C(=C/c3ccc4c(c3)c3ccccc3n4CC)C(=O)N2Cc2ccc(OCC)cc2)cc1.

What is the InChIKey of ethyl 4-[[(5E)-3-[(4-ethoxyphenyl)methyl]-5-[(9-ethylcarbazol-3-yl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzoate?

The InChIKey is SPBGFAIZBQKMCU-GSWUPSMCSA-N. The full InChI is InChI=1S/C36H33N3O5/c1-4-38-31-10-8-7-9-29(31)30-21-25(13-20-32(30)38)22-33-34(40)39(23-24-11-18-28(19-12-24)42-5-2)36(44-33)37-27-16-14-26(15-17-27)35(41)43-6-3/h7-22H,4-6,23H2,1-3H3/b33-22+,37-36-.

What are the key properties of ethyl 4-[[(5E)-3-[(4-ethoxyphenyl)methyl]-5-[(9-ethylcarbazol-3-yl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzoate?

ethyl 4-[[(5E)-3-[(4-ethoxyphenyl)methyl]-5-[(9-ethylcarbazol-3-yl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzoate has a molecular weight of 587.68 g/mol, XLogP of 7.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[(5E)-3-[(4-ethoxyphenyl)methyl]-5-[(9-ethylcarbazol-3-yl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 58958964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).