ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate

C23H21BrN2O8 — CID 19667667

About ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate

ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (PubChem CID 19667667) has the molecular formula C23H21BrN2O8 and a molecular weight of 533.33 g/mol. Its IUPAC name is ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
• PubChem CID: 19667667
• Molecular Formula: C23H21BrN2O8
• Molecular Weight: 533.33 g/mol
• Exact Mass: 532.05
• IUPAC Name: ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(Br)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])c(C)c3)OC2=O)cc1OCC
• InChI: InChI=1S/C23H21BrN2O8/c1-4-31-19-11-14(9-16(24)21(19)33-12-20(27)32-5-2)10-17-23(28)34-22(25-17)15-6-7-18(26(29)30)13(3)8-15/h6-11H,4-5,12H2,1-3H3/b17-10-
• InChIKey: FFGGWHWVUJYTHV-YVLHZVERSA-N
• XLogP: 4.35
• TPSA: 126.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.33
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate (CID 19667667) is ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(Br)cc(/C=C2\N=C(c3ccc([N+](=O)[O-])c(C)c3)OC2=O)cc1OCC.

What is the InChIKey of ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?

The InChIKey is FFGGWHWVUJYTHV-YVLHZVERSA-N. The full InChI is InChI=1S/C23H21BrN2O8/c1-4-31-19-11-14(9-16(24)21(19)33-12-20(27)32-5-2)10-17-23(28)34-22(25-17)15-6-7-18(26(29)30)13(3)8-15/h6-11H,4-5,12H2,1-3H3/b17-10-.

What are the key properties of ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate?

ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 533.33 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 19667667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).