(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one

C21H19ClN2O6 — CID 19674363

About (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19674363) has the molecular formula C21H19ClN2O6 and a molecular weight of 430.84 g/mol. Its IUPAC name is (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 19674363
• Molecular Formula: C21H19ClN2O6
• Molecular Weight: 430.84 g/mol
• Exact Mass: 430.09
• IUPAC Name: (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)ccc1OC(C)C
• InChI: InChI=1S/C21H19ClN2O6/c1-4-28-19-10-13(5-8-18(19)29-12(2)3)9-17-21(25)30-20(23-17)15-7-6-14(24(26)27)11-16(15)22/h5-12H,4H2,1-3H3/b17-9-
• InChIKey: ZNTGVBVKSKCJJJ-MFOYZWKCSA-N
• XLogP: 4.78
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.84
LogP ≤ 5	4.78
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)-2-(2-chloro-4-nitrophenyl)-4-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?

The IUPAC name of (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (CID 19674363) is (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccc([N+](=O)[O-])cc3Cl)OC2=O)ccc1OC(C)C.

What is the InChIKey of (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?

The InChIKey is ZNTGVBVKSKCJJJ-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H19ClN2O6/c1-4-28-19-10-13(5-8-18(19)29-12(2)3)9-17-21(25)30-20(23-17)15-7-6-14(24(26)27)11-16(15)22/h5-12H,4H2,1-3H3/b17-9-.

What are the key properties of (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one?

(4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 430.84 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(2-chloro-4-nitrophenyl)-4-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19674363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).