[2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-bromobenzoate

C26H17Br2NO7 — CID 126199586

About [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-bromobenzoate

[2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-bromobenzoate (PubChem CID 126199586) has the molecular formula C26H17Br2NO7 and a molecular weight of 615.23 g/mol. Its IUPAC name is [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-bromobenzoate
• PubChem CID: 126199586
• Molecular Formula: C26H17Br2NO7
• Molecular Weight: 615.23 g/mol
• Exact Mass: 612.94
• IUPAC Name: [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-bromobenzoate
• SMILES: COc1cc(C2=N/C(=C\c3cc(Br)ccc3OC(=O)c3ccc(Br)cc3)C(=O)O2)ccc1OC(C)=O
• InChI: InChI=1S/C26H17Br2NO7/c1-14(30)34-22-9-5-16(13-23(22)33-2)24-29-20(26(32)36-24)12-17-11-19(28)8-10-21(17)35-25(31)15-3-6-18(27)7-4-15/h3-13H,1-2H3/b20-12-
• InChIKey: JHYKNGKFLQUWBB-NDENLUEZSA-N
• XLogP: 5.71
• TPSA: 100.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.23
LogP ≤ 5	5.71
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-bromobenzoate (CID 126199586) is [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-bromobenzoate.

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

The canonical SMILES for [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-bromobenzoate is COc1cc(C2=N/C(=C\c3cc(Br)ccc3OC(=O)c3ccc(Br)cc3)C(=O)O2)ccc1OC(C)=O.

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

The InChIKey is JHYKNGKFLQUWBB-NDENLUEZSA-N. The full InChI is InChI=1S/C26H17Br2NO7/c1-14(30)34-22-9-5-16(13-23(22)33-2)24-29-20(26(32)36-24)12-17-11-19(28)8-10-21(17)35-25(31)15-3-6-18(27)7-4-15/h3-13H,1-2H3/b20-12-.

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

[2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-bromobenzoate has a molecular weight of 615.23 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4-bromophenyl] 4-bromobenzoate is sourced from PubChem (CID 126199586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).