[2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-methylbenzoate

C25H16BrNO6 — CID 126199253

About [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-methylbenzoate

[2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-methylbenzoate (PubChem CID 126199253) has the molecular formula C25H16BrNO6 and a molecular weight of 506.31 g/mol. Its IUPAC name is [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-methylbenzoate
• PubChem CID: 126199253
• Molecular Formula: C25H16BrNO6
• Molecular Weight: 506.31 g/mol
• Exact Mass: 505.02
• IUPAC Name: [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)cc1
• InChI: InChI=1S/C25H16BrNO6/c1-14-2-4-15(5-3-14)24(28)32-20-9-7-18(26)10-17(20)11-19-25(29)33-23(27-19)16-6-8-21-22(12-16)31-13-30-21/h2-12H,13H2,1H3/b19-11+
• InChIKey: HIXYKXGYZOFPTN-YBFXNURJSA-N
• XLogP: 5.05
• TPSA: 83.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.31
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-methylbenzoate?

The IUPAC name of [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-methylbenzoate (CID 126199253) is [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-methylbenzoate.

What is the SMILES notation for [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-methylbenzoate?

The canonical SMILES for [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)cc1.

What is the InChIKey of [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-methylbenzoate?

The InChIKey is HIXYKXGYZOFPTN-YBFXNURJSA-N. The full InChI is InChI=1S/C25H16BrNO6/c1-14-2-4-15(5-3-14)24(28)32-20-9-7-18(26)10-17(20)11-19-25(29)33-23(27-19)16-6-8-21-22(12-16)31-13-30-21/h2-12H,13H2,1H3/b19-11+.

What are the key properties of [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-methylbenzoate?

[2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-methylbenzoate has a molecular weight of 506.31 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-methylbenzoate is sourced from PubChem (CID 126199253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).