(4E)-2-(2-chlorophenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one

C18H11ClN2O4 — CID 1048995

About (4E)-2-(2-chlorophenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one

(4E)-2-(2-chlorophenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one (PubChem CID 1048995) has the molecular formula C18H11ClN2O4 and a molecular weight of 354.75 g/mol. Its IUPAC name is (4E)-2-(2-chlorophenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4E)-2-(2-chlorophenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one
• PubChem CID: 1048995
• Molecular Formula: C18H11ClN2O4
• Molecular Weight: 354.75 g/mol
• Exact Mass: 354.04
• IUPAC Name: (4E)-2-(2-chlorophenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one
• SMILES: O=C1OC(c2ccccc2Cl)=N/C1=C/C=C/c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C18H11ClN2O4/c19-14-9-3-2-8-13(14)17-20-15(18(22)25-17)10-5-7-12-6-1-4-11-16(12)21(23)24/h1-11H/b7-5+,15-10+
• InChIKey: QTBLOYOSKLSBCT-AJGUQREPSA-N
• XLogP: 4.15
• TPSA: 81.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.75
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(2-chlorophenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one?

The IUPAC name of (4E)-2-(2-chlorophenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one (CID 1048995) is (4E)-2-(2-chlorophenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one.

What is the SMILES notation for (4E)-2-(2-chlorophenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4E)-2-(2-chlorophenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one is O=C1OC(c2ccccc2Cl)=N/C1=C/C=C/c1ccccc1[N+](=O)[O-].

What is the InChIKey of (4E)-2-(2-chlorophenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one?

The InChIKey is QTBLOYOSKLSBCT-AJGUQREPSA-N. The full InChI is InChI=1S/C18H11ClN2O4/c19-14-9-3-2-8-13(14)17-20-15(18(22)25-17)10-5-7-12-6-1-4-11-16(12)21(23)24/h1-11H/b7-5+,15-10+.

What are the key properties of (4E)-2-(2-chlorophenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one?

(4E)-2-(2-chlorophenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one has a molecular weight of 354.75 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-2-(2-chlorophenyl)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 1048995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).