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

C23H15BrN2O5 — CID 19669455

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

(4Z)-2-(2-bromophenyl)-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 19669455) has the molecular formula C23H15BrN2O5 and a molecular weight of 479.29 g/mol. Its IUPAC name is (4Z)-2-(2-bromophenyl)-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(2-bromophenyl)-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19669455
• Molecular Formula: C23H15BrN2O5
• Molecular Weight: 479.29 g/mol
• Exact Mass: 478.02
• IUPAC Name: (4Z)-2-(2-bromophenyl)-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccccc2Br)=N/C1=C\c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C23H15BrN2O5/c24-20-7-2-1-6-19(20)22-25-21(23(27)31-22)13-15-8-10-18(11-9-15)30-14-16-4-3-5-17(12-16)26(28)29/h1-13H,14H2/b21-13-
• InChIKey: SBDWITSFLDYIJR-BKUYFWCQSA-N
• XLogP: 5.28
• TPSA: 91.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.29
LogP ≤ 5	5.28
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)-2-(2-bromophenyl)-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(2-bromophenyl)-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one (CID 19669455) is (4Z)-2-(2-bromophenyl)-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(2-bromophenyl)-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2ccccc2Br)=N/C1=C\c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1.

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

The InChIKey is SBDWITSFLDYIJR-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H15BrN2O5/c24-20-7-2-1-6-19(20)22-25-21(23(27)31-22)13-15-8-10-18(11-9-15)30-14-16-4-3-5-17(12-16)26(28)29/h1-13H,14H2/b21-13-.

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

(4Z)-2-(2-bromophenyl)-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 479.29 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(2-bromophenyl)-4-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19669455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).