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

C23H10Br2Cl3NO4 — CID 19670415

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

[2,6-dibromo-4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 19670415) has the molecular formula C23H10Br2Cl3NO4 and a molecular weight of 630.50 g/mol. Its IUPAC name is [2,6-dibromo-4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

• Compound Name: [2,6-dibromo-4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
• PubChem CID: 19670415
• Molecular Formula: C23H10Br2Cl3NO4
• Molecular Weight: 630.50 g/mol
• Exact Mass: 626.80
• IUPAC Name: [2,6-dibromo-4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
• SMILES: O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1cc(Br)c(OC(=O)c2ccccc2Cl)c(Br)c1
• InChI: InChI=1S/C23H10Br2Cl3NO4/c24-15-7-11(8-16(25)20(15)32-22(30)14-3-1-2-4-17(14)27)9-19-23(31)33-21(29-19)13-6-5-12(26)10-18(13)28/h1-10H/b19-9-
• InChIKey: UCQNHNNPPMMQTK-OCKHKDLRSA-N
• XLogP: 7.74
• TPSA: 64.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.50
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of [2,6-dibromo-4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate (CID 19670415) is [2,6-dibromo-4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate.

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

The canonical SMILES for [2,6-dibromo-4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate is O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C\c1cc(Br)c(OC(=O)c2ccccc2Cl)c(Br)c1.

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

The InChIKey is UCQNHNNPPMMQTK-OCKHKDLRSA-N. The full InChI is InChI=1S/C23H10Br2Cl3NO4/c24-15-7-11(8-16(25)20(15)32-22(30)14-3-1-2-4-17(14)27)9-19-23(31)33-21(29-19)13-6-5-12(26)10-18(13)28/h1-10H/b19-9-.

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

[2,6-dibromo-4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 630.50 g/mol, XLogP of 7.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dibromo-4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 19670415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).