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

C27H19Br2NO7 — CID 126198011

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

[2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] 3-methylbenzoate (PubChem CID 126198011) has the molecular formula C27H19Br2NO7 and a molecular weight of 629.26 g/mol. Its IUPAC name is [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] 3-methylbenzoate.

Molecular Properties

• Compound Name: [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] 3-methylbenzoate
• PubChem CID: 126198011
• Molecular Formula: C27H19Br2NO7
• Molecular Weight: 629.26 g/mol
• Exact Mass: 626.95
• IUPAC Name: [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] 3-methylbenzoate
• SMILES: COc1cc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(=O)c3cccc(C)c3)C(=O)O2)ccc1OC(C)=O
• InChI: InChI=1S/C27H19Br2NO7/c1-14-5-4-6-17(9-14)26(32)36-24-18(10-19(28)13-20(24)29)11-21-27(33)37-25(30-21)16-7-8-22(35-15(2)31)23(12-16)34-3/h4-13H,1-3H3/b21-11-
• InChIKey: NFEPGABKOHQIIF-NHDPSOOVSA-N
• XLogP: 6.02
• TPSA: 100.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.26
LogP ≤ 5	6.02
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]-4,6-dibromophenyl] 3-methylbenzoate?

The IUPAC name of [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] 3-methylbenzoate (CID 126198011) is [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] 3-methylbenzoate.

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

The canonical SMILES for [2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] 3-methylbenzoate is COc1cc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(=O)c3cccc(C)c3)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] 3-methylbenzoate?

The InChIKey is NFEPGABKOHQIIF-NHDPSOOVSA-N. The full InChI is InChI=1S/C27H19Br2NO7/c1-14-5-4-6-17(9-14)26(32)36-24-18(10-19(28)13-20(24)29)11-21-27(33)37-25(30-21)16-7-8-22(35-15(2)31)23(12-16)34-3/h4-13H,1-3H3/b21-11-.

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

[2-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-4,6-dibromophenyl] 3-methylbenzoate has a molecular weight of 629.26 g/mol, XLogP of 6.02, 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]-4,6-dibromophenyl] 3-methylbenzoate is sourced from PubChem (CID 126198011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).