(4E)-2-[5-(2,6-dichlorophenyl)-3-methyl-1,2-oxazol-4-yl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one

C20H11Cl2N3O5 — CID 139235658

About (4E)-2-[5-(2,6-dichlorophenyl)-3-methyl-1,2-oxazol-4-yl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one

(4E)-2-[5-(2,6-dichlorophenyl)-3-methyl-1,2-oxazol-4-yl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 139235658) has the molecular formula C20H11Cl2N3O5 and a molecular weight of 444.23 g/mol. Its IUPAC name is (4E)-2-[5-(2,6-dichlorophenyl)-3-methyl-1,2-oxazol-4-yl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4E)-2-[5-(2,6-dichlorophenyl)-3-methyl-1,2-oxazol-4-yl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 139235658
• Molecular Formula: C20H11Cl2N3O5
• Molecular Weight: 444.23 g/mol
• Exact Mass: 443.01
• IUPAC Name: (4E)-2-[5-(2,6-dichlorophenyl)-3-methyl-1,2-oxazol-4-yl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
• SMILES: Cc1noc(-c2c(Cl)cccc2Cl)c1C1=N/C(=C/c2ccccc2[N+](=O)[O-])C(=O)O1
• InChI: InChI=1S/C20H11Cl2N3O5/c1-10-16(18(30-24-10)17-12(21)6-4-7-13(17)22)19-23-14(20(26)29-19)9-11-5-2-3-8-15(11)25(27)28/h2-9H,1H3/b14-9+
• InChIKey: ODBUWHQJNHRHJD-NTEUORMPSA-N
• XLogP: 5.21
• TPSA: 107.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.23
LogP ≤ 5	5.21
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 (4E)-2-[5-(2,6-dichlorophenyl)-3-methyl-1,2-oxazol-4-yl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4E)-2-[5-(2,6-dichlorophenyl)-3-methyl-1,2-oxazol-4-yl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one (CID 139235658) is (4E)-2-[5-(2,6-dichlorophenyl)-3-methyl-1,2-oxazol-4-yl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one.

What is the SMILES notation for (4E)-2-[5-(2,6-dichlorophenyl)-3-methyl-1,2-oxazol-4-yl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4E)-2-[5-(2,6-dichlorophenyl)-3-methyl-1,2-oxazol-4-yl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one is Cc1noc(-c2c(Cl)cccc2Cl)c1C1=N/C(=C/c2ccccc2[N+](=O)[O-])C(=O)O1.

What is the InChIKey of (4E)-2-[5-(2,6-dichlorophenyl)-3-methyl-1,2-oxazol-4-yl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one?

The InChIKey is ODBUWHQJNHRHJD-NTEUORMPSA-N. The full InChI is InChI=1S/C20H11Cl2N3O5/c1-10-16(18(30-24-10)17-12(21)6-4-7-13(17)22)19-23-14(20(26)29-19)9-11-5-2-3-8-15(11)25(27)28/h2-9H,1H3/b14-9+.

What are the key properties of (4E)-2-[5-(2,6-dichlorophenyl)-3-methyl-1,2-oxazol-4-yl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one?

(4E)-2-[5-(2,6-dichlorophenyl)-3-methyl-1,2-oxazol-4-yl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 444.23 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-2-[5-(2,6-dichlorophenyl)-3-methyl-1,2-oxazol-4-yl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 139235658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).