[2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate

C25H17BrN2O7 — CID 19667607

About [2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate

[2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate (PubChem CID 19667607) has the molecular formula C25H17BrN2O7 and a molecular weight of 537.32 g/mol. Its IUPAC name is [2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
• PubChem CID: 19667607
• Molecular Formula: C25H17BrN2O7
• Molecular Weight: 537.32 g/mol
• Exact Mass: 536.02
• IUPAC Name: [2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
• SMILES: COc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])c(C)c3)OC2=O)cc(Br)c1OC(=O)c1ccccc1
• InChI: InChI=1S/C25H17BrN2O7/c1-14-10-17(8-9-20(14)28(31)32)23-27-19(25(30)35-23)12-15-11-18(26)22(21(13-15)33-2)34-24(29)16-6-4-3-5-7-16/h3-13H,1-2H3/b19-12-
• InChIKey: CFSHGYPFBCFQAO-UNOMPAQXSA-N
• XLogP: 5.24
• TPSA: 117.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.32
LogP ≤ 5	5.24
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 [2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?

The IUPAC name of [2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate (CID 19667607) is [2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate.

What is the SMILES notation for [2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?

The canonical SMILES for [2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate is COc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])c(C)c3)OC2=O)cc(Br)c1OC(=O)c1ccccc1.

What is the InChIKey of [2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?

The InChIKey is CFSHGYPFBCFQAO-UNOMPAQXSA-N. The full InChI is InChI=1S/C25H17BrN2O7/c1-14-10-17(8-9-20(14)28(31)32)23-27-19(25(30)35-23)12-15-11-18(26)22(21(13-15)33-2)34-24(29)16-6-4-3-5-7-16/h3-13H,1-2H3/b19-12-.

What are the key properties of [2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate?

[2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate has a molecular weight of 537.32 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-6-methoxy-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 19667607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).