[2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C28H18Br2N2O9 — CID 126198894

About [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 126198894) has the molecular formula C28H18Br2N2O9 and a molecular weight of 686.27 g/mol. Its IUPAC name is [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
• PubChem CID: 126198894
• Molecular Formula: C28H18Br2N2O9
• Molecular Weight: 686.27 g/mol
• Exact Mass: 683.94
• IUPAC Name: [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
• SMILES: COc1cc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)C(=O)O2)ccc1OC(C)=O
• InChI: InChI=1S/C28H18Br2N2O9/c1-15(33)39-23-9-6-17(13-24(23)38-2)27-31-22(28(35)41-27)12-18-11-19(29)14-21(30)26(18)40-25(34)10-5-16-3-7-20(8-4-16)32(36)37/h3-14H,1-2H3/b10-5+,22-12-
• InChIKey: DSOAGMNDQBPKSD-PETUHQMUSA-N
• XLogP: 6.02
• TPSA: 143.63 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.27
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The IUPAC name of [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 126198894) is [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

What is the SMILES notation for [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The canonical SMILES for [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is COc1cc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(=O)/C=C/c3ccc([N+](=O)[O-])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]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

The InChIKey is DSOAGMNDQBPKSD-PETUHQMUSA-N. The full InChI is InChI=1S/C28H18Br2N2O9/c1-15(33)39-23-9-6-17(13-24(23)38-2)27-31-22(28(35)41-27)12-18-11-19(29)14-21(30)26(18)40-25(34)10-5-16-3-7-20(8-4-16)32(36)37/h3-14H,1-2H3/b10-5+,22-12-.

What are the key properties of [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?

[2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 686.27 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 10 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]-4,6-dibromophenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 126198894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).