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

C24H13Br2ClN2O6 — CID 19674452

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

[2,6-dibromo-4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 19674452) 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-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

• Compound Name: [2,6-dibromo-4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
• PubChem CID: 19674452
• Molecular Formula: C24H13Br2ClN2O6
• Molecular Weight: 620.64 g/mol
• Exact Mass: 617.88
• IUPAC Name: [2,6-dibromo-4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
• SMILES: Cc1cccc(C(=O)Oc2c(Br)cc(/C=C3\N=C(c4ccc([N+](=O)[O-])cc4Cl)OC3=O)cc2Br)c1
• InChI: InChI=1S/C24H13Br2ClN2O6/c1-12-3-2-4-14(7-12)23(30)34-21-17(25)8-13(9-18(21)26)10-20-24(31)35-22(28-20)16-6-5-15(29(32)33)11-19(16)27/h2-11H,1H3/b20-10-
• InChIKey: DLMAXILPGWKAKA-JMIUGGIZSA-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-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate?

The IUPAC name of [2,6-dibromo-4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate (CID 19674452) is [2,6-dibromo-4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate.

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

The canonical SMILES for [2,6-dibromo-4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2c(Br)cc(/C=C3\N=C(c4ccc([N+](=O)[O-])cc4Cl)OC3=O)cc2Br)c1.

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

The InChIKey is DLMAXILPGWKAKA-JMIUGGIZSA-N. The full InChI is InChI=1S/C24H13Br2ClN2O6/c1-12-3-2-4-14(7-12)23(30)34-21-17(25)8-13(9-18(21)26)10-20-24(31)35-22(28-20)16-6-5-15(29(32)33)11-19(16)27/h2-11H,1H3/b20-10-.

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

[2,6-dibromo-4-[(Z)-[2-(2-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate 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-chloro-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 19674452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).