methyl 4-[(1E)-1-(3-benzyl-2-oxo-1,3-oxazolidin-5-ylidene)ethyl]benzoate

C80H76N4O16 — CID 139048279

About methyl 4-[(1E)-1-(3-benzyl-2-oxo-1,3-oxazolidin-5-ylidene)ethyl]benzoate

methyl 4-[(1E)-1-(3-benzyl-2-oxo-1,3-oxazolidin-5-ylidene)ethyl]benzoate (PubChem CID 139048279) has the molecular formula C80H76N4O16 and a molecular weight of 1349.50 g/mol. Its IUPAC name is methyl 4-[(1E)-1-(3-benzyl-2-oxo-1,3-oxazolidin-5-ylidene)ethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1E)-1-(3-benzyl-2-oxo-1,3-oxazolidin-5-ylidene)ethyl]benzoate
• PubChem CID: 139048279
• Molecular Formula: C80H76N4O16
• Molecular Weight: 1349.50 g/mol
• Exact Mass: 1348.53
• IUPAC Name: methyl 4-[(1E)-1-(3-benzyl-2-oxo-1,3-oxazolidin-5-ylidene)ethyl]benzoate
• SMILES: COC(=O)c1ccc(/C(C)=C2\CN(Cc3ccccc3)C(=O)O2)cc1.COC(=O)c1ccc(/C(C)=C2\CN(Cc3ccccc3)C(=O)O2)cc1.COC(=O)c1ccc(/C(C)=C2\CN(Cc3ccccc3)C(=O)O2)cc1.COC(=O)c1ccc(/C(C)=C2\CN(Cc3ccccc3)C(=O)O2)cc1
• InChI: InChI=1S/4C20H19NO4/c4*1-14(16-8-10-17(11-9-16)19(22)24-2)18-13-21(20(23)25-18)12-15-6-4-3-5-7-15/h4*3-11H,12-13H2,1-2H3/b4*18-14+
• InChIKey: IUGKGXZFMKEGFL-KOPHIIJUSA-N
• XLogP: 15.43
• TPSA: 223.36 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1349.50
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1E)-1-(3-benzyl-2-oxo-1,3-oxazolidin-5-ylidene)ethyl]benzoate?

The IUPAC name of methyl 4-[(1E)-1-(3-benzyl-2-oxo-1,3-oxazolidin-5-ylidene)ethyl]benzoate (CID 139048279) is methyl 4-[(1E)-1-(3-benzyl-2-oxo-1,3-oxazolidin-5-ylidene)ethyl]benzoate.

What is the SMILES notation for methyl 4-[(1E)-1-(3-benzyl-2-oxo-1,3-oxazolidin-5-ylidene)ethyl]benzoate?

The canonical SMILES for methyl 4-[(1E)-1-(3-benzyl-2-oxo-1,3-oxazolidin-5-ylidene)ethyl]benzoate is COC(=O)c1ccc(/C(C)=C2\CN(Cc3ccccc3)C(=O)O2)cc1.COC(=O)c1ccc(/C(C)=C2\CN(Cc3ccccc3)C(=O)O2)cc1.COC(=O)c1ccc(/C(C)=C2\CN(Cc3ccccc3)C(=O)O2)cc1.COC(=O)c1ccc(/C(C)=C2\CN(Cc3ccccc3)C(=O)O2)cc1.

What is the InChIKey of methyl 4-[(1E)-1-(3-benzyl-2-oxo-1,3-oxazolidin-5-ylidene)ethyl]benzoate?

The InChIKey is IUGKGXZFMKEGFL-KOPHIIJUSA-N. The full InChI is InChI=1S/4C20H19NO4/c4*1-14(16-8-10-17(11-9-16)19(22)24-2)18-13-21(20(23)25-18)12-15-6-4-3-5-7-15/h4*3-11H,12-13H2,1-2H3/b4*18-14+.

What are the key properties of methyl 4-[(1E)-1-(3-benzyl-2-oxo-1,3-oxazolidin-5-ylidene)ethyl]benzoate?

methyl 4-[(1E)-1-(3-benzyl-2-oxo-1,3-oxazolidin-5-ylidene)ethyl]benzoate has a molecular weight of 1349.50 g/mol, XLogP of 15.43, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1E)-1-(3-benzyl-2-oxo-1,3-oxazolidin-5-ylidene)ethyl]benzoate is sourced from PubChem (CID 139048279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).