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

C34H29N3O4 — CID 88933371

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

4-[[(5E)-3-[(4-ethoxyphenyl)methyl]-5-[(9-ethylcarbazol-3-yl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzaldehyde (PubChem CID 88933371) has the molecular formula C34H29N3O4 and a molecular weight of 543.62 g/mol. Its IUPAC name is 4-[[(5E)-3-[(4-ethoxyphenyl)methyl]-5-[(9-ethylcarbazol-3-yl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzaldehyde.

Molecular Properties

• Compound Name: 4-[[(5E)-3-[(4-ethoxyphenyl)methyl]-5-[(9-ethylcarbazol-3-yl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzaldehyde
• PubChem CID: 88933371
• Molecular Formula: C34H29N3O4
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.22
• IUPAC Name: 4-[[(5E)-3-[(4-ethoxyphenyl)methyl]-5-[(9-ethylcarbazol-3-yl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzaldehyde
• SMILES: CCOc1ccc(CN2C(=O)/C(=C\c3ccc4c(c3)c3ccccc3n4CC)O/C2=N\c2ccc(C=O)cc2)cc1
• InChI: InChI=1S/C34H29N3O4/c1-3-36-30-8-6-5-7-28(30)29-19-25(13-18-31(29)36)20-32-33(39)37(21-23-11-16-27(17-12-23)40-4-2)34(41-32)35-26-14-9-24(22-38)10-15-26/h5-20,22H,3-4,21H2,1-2H3/b32-20+,35-34-
• InChIKey: MXNJSZISSNKNBW-MRGJITKLSA-N
• XLogP: 7.11
• TPSA: 73.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[(5E)-3-[(4-ethoxyphenyl)methyl]-5-[(9-ethylcarbazol-3-yl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzaldehyde (CID 88933371) is 4-[[(5E)-3-[(4-ethoxyphenyl)methyl]-5-[(9-ethylcarbazol-3-yl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzaldehyde.

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

The canonical SMILES for 4-[[(5E)-3-[(4-ethoxyphenyl)methyl]-5-[(9-ethylcarbazol-3-yl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzaldehyde is CCOc1ccc(CN2C(=O)/C(=C\c3ccc4c(c3)c3ccccc3n4CC)O/C2=N\c2ccc(C=O)cc2)cc1.

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

The InChIKey is MXNJSZISSNKNBW-MRGJITKLSA-N. The full InChI is InChI=1S/C34H29N3O4/c1-3-36-30-8-6-5-7-28(30)29-19-25(13-18-31(29)36)20-32-33(39)37(21-23-11-16-27(17-12-23)40-4-2)34(41-32)35-26-14-9-24(22-38)10-15-26/h5-20,22H,3-4,21H2,1-2H3/b32-20+,35-34-.

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

4-[[(5E)-3-[(4-ethoxyphenyl)methyl]-5-[(9-ethylcarbazol-3-yl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzaldehyde has a molecular weight of 543.62 g/mol, XLogP of 7.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5E)-3-[(4-ethoxyphenyl)methyl]-5-[(9-ethylcarbazol-3-yl)methylidene]-4-oxo-1,3-oxazolidin-2-ylidene]amino]benzaldehyde is sourced from PubChem (CID 88933371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).