[4-bromo-2-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C₂₆H₁₇BrN₂O₇ — CID 126196555

About [4-bromo-2-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[4-bromo-2-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 126196555) has the molecular formula C₂₆H₁₇BrN₂O₇ and a molecular weight of 549.33 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-bromo-2-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
• PubChem CID: 126196555
• Molecular Formula: C₂₆H₁₇BrN₂O₇
• Molecular Weight: 549.33 g/mol
• Exact Mass: 548.02
• IUPAC Name: [4-bromo-2-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
• SMILES: COc1ccc(C2=N/C(=C\c3cc(Br)ccc3OC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1
• InChI: InChI=1S/C26H17BrN2O7/c1-34-21-10-5-17(6-11-21)25-28-22(26(31)36-25)15-18-14-19(27)7-12-23(18)35-24(30)13-4-16-2-8-20(9-3-16)29(32)33/h2-15H,1H3/b13-4+,22-15-
• InChIKey: WRLHVGLIYZZWOW-GZAHHAHMSA-N
• XLogP: 5.33
• TPSA: 117.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.33
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-bromo-2-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The IUPAC name of [4-bromo-2-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 126196555) is [4-bromo-2-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

What is the SMILES notation for [4-bromo-2-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The canonical SMILES for [4-bromo-2-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is COc1ccc(C2=N/C(=C\c3cc(Br)ccc3OC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1.

What is the InChIKey of [4-bromo-2-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The InChIKey is WRLHVGLIYZZWOW-GZAHHAHMSA-N. The full InChI is InChI=1S/C26H17BrN2O7/c1-34-21-10-5-17(6-11-21)25-28-22(26(31)36-25)15-18-14-19(27)7-12-23(18)35-24(30)13-4-16-2-8-20(9-3-16)29(32)33/h2-15H,1H3/b13-4+,22-15-.

What are the key properties of [4-bromo-2-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

[4-bromo-2-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 549.33 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 126196555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126196555 — identifiers, structure, computed properties (public domain)

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