[2,6-dibromo-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate

C24H13Br2ClN2O6 — CID 19667171

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

[2,6-dibromo-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 19667171) has the molecular formula C24H13Br2ClN2O6 and a molecular weight of 620.64 g/mol. Its IUPAC name is [2,6-dibromo-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [2,6-dibromo-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
• PubChem CID: 19667171
• Molecular Formula: C24H13Br2ClN2O6
• Molecular Weight: 620.64 g/mol
• Exact Mass: 617.88
• IUPAC Name: [2,6-dibromo-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
• SMILES: Cc1c(C2=N/C(=C\c3cc(Br)c(OC(=O)c4ccc(Cl)cc4)c(Br)c3)C(=O)O2)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H13Br2ClN2O6/c1-12-16(3-2-4-20(12)29(32)33)22-28-19(24(31)35-22)11-13-9-17(25)21(18(26)10-13)34-23(30)14-5-7-15(27)8-6-14/h2-11H,1H3/b19-11-
• InChIKey: YREDEUBBKPPSAP-ODLFYWEKSA-N
• XLogP: 6.65
• TPSA: 108.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.64
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [2,6-dibromo-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate?

The IUPAC name of [2,6-dibromo-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate (CID 19667171) is [2,6-dibromo-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate.

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

The canonical SMILES for [2,6-dibromo-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate is Cc1c(C2=N/C(=C\c3cc(Br)c(OC(=O)c4ccc(Cl)cc4)c(Br)c3)C(=O)O2)cccc1[N+](=O)[O-].

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

The InChIKey is YREDEUBBKPPSAP-ODLFYWEKSA-N. The full InChI is InChI=1S/C24H13Br2ClN2O6/c1-12-16(3-2-4-20(12)29(32)33)22-28-19(24(31)35-22)11-13-9-17(25)21(18(26)10-13)34-23(30)14-5-7-15(27)8-6-14/h2-11H,1H3/b19-11-.

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

[2,6-dibromo-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 620.64 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dibromo-4-[(Z)-[2-(2-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 19667171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).