4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one

C20H16Cl2N2O6 — CID 2875456

About 4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one

4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 2875456) has the molecular formula C20H16Cl2N2O6 and a molecular weight of 451.26 g/mol. Its IUPAC name is 4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: 4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
• PubChem CID: 2875456
• Molecular Formula: C20H16Cl2N2O6
• Molecular Weight: 451.26 g/mol
• Exact Mass: 450.04
• IUPAC Name: 4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one
• SMILES: CCCOc1c(Cl)cc(C=C2N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc1OC
• InChI: InChI=1S/C20H16Cl2N2O6/c1-3-6-29-18-15(22)7-11(9-17(18)28-2)8-16-20(25)30-19(23-16)13-10-12(24(26)27)4-5-14(13)21/h4-5,7-10H,3,6H2,1-2H3
• InChIKey: IJBAMCZJGAWUCE-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.26
LogP ≤ 5	5.04
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 4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one?

The IUPAC name of 4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one (CID 2875456) is 4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for 4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one is CCCOc1c(Cl)cc(C=C2N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc1OC.

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

The InChIKey is IJBAMCZJGAWUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O6/c1-3-6-29-18-15(22)7-11(9-17(18)28-2)8-16-20(25)30-19(23-16)13-10-12(24(26)27)4-5-14(13)21/h4-5,7-10H,3,6H2,1-2H3.

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

4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 451.26 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(2-chloro-5-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 2875456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).