(4Z)-2-(2-bromophenyl)-4-[[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one

C21H12BrClN2O5 — CID 19669602

About (4Z)-2-(2-bromophenyl)-4-[[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one

(4Z)-2-(2-bromophenyl)-4-[[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one (PubChem CID 19669602) has the molecular formula C21H12BrClN2O5 and a molecular weight of 487.69 g/mol. Its IUPAC name is (4Z)-2-(2-bromophenyl)-4-[[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(2-bromophenyl)-4-[[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
• PubChem CID: 19669602
• Molecular Formula: C21H12BrClN2O5
• Molecular Weight: 487.69 g/mol
• Exact Mass: 485.96
• IUPAC Name: (4Z)-2-(2-bromophenyl)-4-[[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one
• SMILES: Cc1cc([N+](=O)[O-])c(Cl)cc1-c1ccc(/C=C2\N=C(c3ccccc3Br)OC2=O)o1
• InChI: InChI=1S/C21H12BrClN2O5/c1-11-8-18(25(27)28)16(23)10-14(11)19-7-6-12(29-19)9-17-21(26)30-20(24-17)13-4-2-3-5-15(13)22/h2-10H,1H3/b17-9-
• InChIKey: JMSPIFOFUIRVJH-MFOYZWKCSA-N
• XLogP: 5.92
• TPSA: 94.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.69
LogP ≤ 5	5.92
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-[[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(2-bromophenyl)-4-[[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one (CID 19669602) is (4Z)-2-(2-bromophenyl)-4-[[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(2-bromophenyl)-4-[[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one is Cc1cc([N+](=O)[O-])c(Cl)cc1-c1ccc(/C=C2\N=C(c3ccccc3Br)OC2=O)o1.

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

The InChIKey is JMSPIFOFUIRVJH-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H12BrClN2O5/c1-11-8-18(25(27)28)16(23)10-14(11)19-7-6-12(29-19)9-17-21(26)30-20(24-17)13-4-2-3-5-15(13)22/h2-10H,1H3/b17-9-.

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

(4Z)-2-(2-bromophenyl)-4-[[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one has a molecular weight of 487.69 g/mol, XLogP of 5.92, 4 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-[[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19669602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).