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

C₂₈H₂₄N₂O₈ — CID 126012806

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

[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzoate (PubChem CID 126012806) has the molecular formula C₂₈H₂₄N₂O₈ and a molecular weight of 516.51 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzoate
• PubChem CID: 126012806
• Molecular Formula: C₂₈H₂₄N₂O₈
• Molecular Weight: 516.51 g/mol
• Exact Mass: 516.15
• IUPAC Name: [4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzoate
• SMILES: CCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)c(OC)c3)C(=O)O2)cc1
• InChI: InChI=1S/C28H24N2O8/c1-3-4-14-36-22-11-9-19(10-12-22)26-29-23(28(32)38-26)15-18-8-13-24(25(16-18)35-2)37-27(31)20-6-5-7-21(17-20)30(33)34/h5-13,15-17H,3-4,14H2,1-2H3/b23-15-
• InChIKey: YXBKEXULTAJYMV-HAHDFKILSA-N
• XLogP: 5.35
• TPSA: 126.56 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzoate?

The IUPAC name of [4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzoate (CID 126012806) is [4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzoate.

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

The canonical SMILES for [4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzoate is CCCCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4cccc([N+](=O)[O-])c4)c(OC)c3)C(=O)O2)cc1.

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

The InChIKey is YXBKEXULTAJYMV-HAHDFKILSA-N. The full InChI is InChI=1S/C28H24N2O8/c1-3-4-14-36-22-11-9-19(10-12-22)26-29-23(28(32)38-26)15-18-8-13-24(25(16-18)35-2)37-27(31)20-6-5-7-21(17-20)30(33)34/h5-13,15-17H,3-4,14H2,1-2H3/b23-15-.

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

[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzoate has a molecular weight of 516.51 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzoate is sourced from PubChem (CID 126012806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126012806 — identifiers, structure, computed properties (public domain)

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