[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate

C26H19ClN2O8 — CID 126012828

About [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate

[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate (PubChem CID 126012828) has the molecular formula C26H19ClN2O8 and a molecular weight of 522.90 g/mol. Its IUPAC name is [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate
• PubChem CID: 126012828
• Molecular Formula: C26H19ClN2O8
• Molecular Weight: 522.90 g/mol
• Exact Mass: 522.08
• IUPAC Name: [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate
• SMILES: CCOc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H19ClN2O8/c1-3-35-23-12-15(7-9-22(23)36-25(30)16-5-4-6-18(13-16)29(32)33)11-20-26(31)37-24(28-20)19-14-17(27)8-10-21(19)34-2/h4-14H,3H2,1-2H3/b20-11-
• InChIKey: ZDHJPZKEKQRBNT-JAIQZWGSSA-N
• XLogP: 5.22
• TPSA: 126.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.90
LogP ≤ 5	5.22
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate?

The IUPAC name of [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate (CID 126012828) is [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate.

What is the SMILES notation for [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate?

The canonical SMILES for [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate is CCOc1cc(/C=C2\N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate?

The InChIKey is ZDHJPZKEKQRBNT-JAIQZWGSSA-N. The full InChI is InChI=1S/C26H19ClN2O8/c1-3-35-23-12-15(7-9-22(23)36-25(30)16-5-4-6-18(13-16)29(32)33)11-20-26(31)37-24(28-20)19-14-17(27)8-10-21(19)34-2/h4-14H,3H2,1-2H3/b20-11-.

What are the key properties of [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate?

[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate has a molecular weight of 522.90 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate is sourced from PubChem (CID 126012828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).