(4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one

C23H14BrClN2O5 — CID 19662435

About (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one

(4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19662435) has the molecular formula C23H14BrClN2O5 and a molecular weight of 513.73 g/mol. Its IUPAC name is (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19662435
• Molecular Formula: C23H14BrClN2O5
• Molecular Weight: 513.73 g/mol
• Exact Mass: 511.98
• IUPAC Name: (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1ccc(OCc2cccc(Br)c2)cc1
• InChI: InChI=1S/C23H14BrClN2O5/c24-17-3-1-2-15(10-17)13-31-18-7-4-14(5-8-18)11-20-23(28)32-22(26-20)16-6-9-19(25)21(12-16)27(29)30/h1-12H,13H2/b20-11-
• InChIKey: JMTGCHMMDYYTEX-JAIQZWGSSA-N
• XLogP: 5.93
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.73
LogP ≤ 5	5.93
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one (CID 19662435) is (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one is O=C1OC(c2ccc(Cl)c([N+](=O)[O-])c2)=N/C1=C\c1ccc(OCc2cccc(Br)c2)cc1.

What is the InChIKey of (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one?

The InChIKey is JMTGCHMMDYYTEX-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H14BrClN2O5/c24-17-3-1-2-15(10-17)13-31-18-7-4-14(5-8-18)11-20-23(28)32-22(26-20)16-6-9-19(25)21(12-16)27(29)30/h1-12H,13H2/b20-11-.

What are the key properties of (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one?

(4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 513.73 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19662435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).