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

C24H17BrN2O5 — CID 19666965

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

(4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19666965) has the molecular formula C24H17BrN2O5 and a molecular weight of 493.31 g/mol. Its IUPAC name is (4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19666965
• Molecular Formula: C24H17BrN2O5
• Molecular Weight: 493.31 g/mol
• Exact Mass: 492.03
• IUPAC Name: (4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
• SMILES: Cc1c(C2=N/C(=C\c3cccc(OCc4ccccc4Br)c3)C(=O)O2)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H17BrN2O5/c1-15-19(9-5-11-22(15)27(29)30)23-26-21(24(28)32-23)13-16-6-4-8-18(12-16)31-14-17-7-2-3-10-20(17)25/h2-13H,14H2,1H3/b21-13-
• InChIKey: IHAFUJCXTXEWAL-BKUYFWCQSA-N
• XLogP: 5.59
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.31
LogP ≤ 5	5.59
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-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one (CID 19666965) is (4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one is Cc1c(C2=N/C(=C\c3cccc(OCc4ccccc4Br)c3)C(=O)O2)cccc1[N+](=O)[O-].

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

The InChIKey is IHAFUJCXTXEWAL-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H17BrN2O5/c1-15-19(9-5-11-22(15)27(29)30)23-26-21(24(28)32-23)13-16-6-4-8-18(12-16)31-14-17-7-2-3-10-20(17)25/h2-13H,14H2,1H3/b21-13-.

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

(4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 493.31 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19666965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).