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

C27H21BrN2O7 — CID 19673489

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

[2-bromo-6-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 19673489) has the molecular formula C27H21BrN2O7 and a molecular weight of 565.38 g/mol. Its IUPAC name is [2-bromo-6-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

• Compound Name: [2-bromo-6-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
• PubChem CID: 19673489
• Molecular Formula: C27H21BrN2O7
• Molecular Weight: 565.38 g/mol
• Exact Mass: 564.05
• IUPAC Name: [2-bromo-6-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)cc(Br)c1OC(=O)c1cccc(C)c1
• InChI: InChI=1S/C27H21BrN2O7/c1-4-35-23-13-17(11-20(28)24(23)36-26(31)19-7-5-6-15(2)10-19)12-21-27(32)37-25(29-21)18-9-8-16(3)22(14-18)30(33)34/h5-14H,4H2,1-3H3/b21-12-
• InChIKey: SJMJVTNSVZBBEF-MTJSOVHGSA-N
• XLogP: 5.94
• TPSA: 117.33 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.38
LogP ≤ 5	5.94
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-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate?

The IUPAC name of [2-bromo-6-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate (CID 19673489) is [2-bromo-6-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate.

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

The canonical SMILES for [2-bromo-6-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate is CCOc1cc(/C=C2\N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)cc(Br)c1OC(=O)c1cccc(C)c1.

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

The InChIKey is SJMJVTNSVZBBEF-MTJSOVHGSA-N. The full InChI is InChI=1S/C27H21BrN2O7/c1-4-35-23-13-17(11-20(28)24(23)36-26(31)19-7-5-6-15(2)10-19)12-21-27(32)37-25(29-21)18-9-8-16(3)22(14-18)30(33)34/h5-14H,4H2,1-3H3/b21-12-.

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

[2-bromo-6-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate has a molecular weight of 565.38 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-6-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 19673489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).