[4-bromo-2-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate

C24H15BrClNO5 — CID 126203020

About [4-bromo-2-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate

[4-bromo-2-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 126203020) has the molecular formula C24H15BrClNO5 and a molecular weight of 512.74 g/mol. Its IUPAC name is [4-bromo-2-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [4-bromo-2-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
• PubChem CID: 126203020
• Molecular Formula: C24H15BrClNO5
• Molecular Weight: 512.74 g/mol
• Exact Mass: 510.98
• IUPAC Name: [4-bromo-2-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
• SMILES: COc1cccc(C2=N/C(=C\c3cc(Br)ccc3OC(=O)c3ccc(Cl)cc3)C(=O)O2)c1
• InChI: InChI=1S/C24H15BrClNO5/c1-30-19-4-2-3-15(12-19)22-27-20(24(29)32-22)13-16-11-17(25)7-10-21(16)31-23(28)14-5-8-18(26)9-6-14/h2-13H,1H3/b20-13-
• InChIKey: YZCCEPUBQUIBAU-MOSHPQCFSA-N
• XLogP: 5.67
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.74
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [4-bromo-2-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate?

The IUPAC name of [4-bromo-2-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate (CID 126203020) is [4-bromo-2-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate.

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

The canonical SMILES for [4-bromo-2-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate is COc1cccc(C2=N/C(=C\c3cc(Br)ccc3OC(=O)c3ccc(Cl)cc3)C(=O)O2)c1.

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

The InChIKey is YZCCEPUBQUIBAU-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H15BrClNO5/c1-30-19-4-2-3-15(12-19)22-27-20(24(29)32-22)13-16-11-17(25)7-10-21(16)31-23(28)14-5-8-18(26)9-6-14/h2-13H,1H3/b20-13-.

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

[4-bromo-2-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 512.74 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 126203020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).