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

C25H19BrN2O6 — CID 19673271

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

(4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19673271) has the molecular formula C25H19BrN2O6 and a molecular weight of 523.34 g/mol. Its IUPAC name is (4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 19673271
• Molecular Formula: C25H19BrN2O6
• Molecular Weight: 523.34 g/mol
• Exact Mass: 522.04
• IUPAC Name: (4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)ccc1OCc1ccccc1Br
• InChI: InChI=1S/C25H19BrN2O6/c1-15-7-9-17(13-21(15)28(30)31)24-27-20(25(29)34-24)11-16-8-10-22(23(12-16)32-2)33-14-18-5-3-4-6-19(18)26/h3-13H,14H2,1-2H3/b20-11-
• InChIKey: RNNMBLUYHIOKDB-JAIQZWGSSA-N
• XLogP: 5.60
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.34
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one (CID 19673271) is (4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccc(C)c([N+](=O)[O-])c3)OC2=O)ccc1OCc1ccccc1Br.

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

The InChIKey is RNNMBLUYHIOKDB-JAIQZWGSSA-N. The full InChI is InChI=1S/C25H19BrN2O6/c1-15-7-9-17(13-21(15)28(30)31)24-27-20(25(29)34-24)11-16-8-10-22(23(12-16)32-2)33-14-18-5-3-4-6-19(18)26/h3-13H,14H2,1-2H3/b20-11-.

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

(4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 523.34 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[4-[(2-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19673271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).