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

C26H17Br2Cl2NO7 — CID 126202380

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

[2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 126202380) has the molecular formula C26H17Br2Cl2NO7 and a molecular weight of 686.14 g/mol. Its IUPAC name is [2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
• PubChem CID: 126202380
• Molecular Formula: C26H17Br2Cl2NO7
• Molecular Weight: 686.14 g/mol
• Exact Mass: 682.87
• IUPAC Name: [2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
• SMILES: COc1cc(C(=O)Oc2c(Br)cc(Br)cc2/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)cc(OC)c1OC
• InChI: InChI=1S/C26H17Br2Cl2NO7/c1-34-20-8-13(9-21(35-2)23(20)36-3)25(32)37-22-12(6-14(27)10-17(22)28)7-19-26(33)38-24(31-19)16-5-4-15(29)11-18(16)30/h4-11H,1-3H3/b19-7-
• InChIKey: XGOHMUTZTSJORP-GXHLCREISA-N
• XLogP: 7.11
• TPSA: 92.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.14
LogP ≤ 5	7.11
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 126202380) is [2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate.

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

The canonical SMILES for [2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2c(Br)cc(Br)cc2/C=C2\N=C(c3ccc(Cl)cc3Cl)OC2=O)cc(OC)c1OC.

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

The InChIKey is XGOHMUTZTSJORP-GXHLCREISA-N. The full InChI is InChI=1S/C26H17Br2Cl2NO7/c1-34-20-8-13(9-21(35-2)23(20)36-3)25(32)37-22-12(6-14(27)10-17(22)28)7-19-26(33)38-24(31-19)16-5-4-15(29)11-18(16)30/h4-11H,1-3H3/b19-7-.

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

[2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 686.14 g/mol, XLogP of 7.11, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 126202380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).