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

C21H19BrClNO4 — CID 19669509

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

(4Z)-2-(2-bromophenyl)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19669509) has the molecular formula C21H19BrClNO4 and a molecular weight of 464.74 g/mol. Its IUPAC name is (4Z)-2-(2-bromophenyl)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-2-(2-bromophenyl)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
• PubChem CID: 19669509
• Molecular Formula: C21H19BrClNO4
• Molecular Weight: 464.74 g/mol
• Exact Mass: 463.02
• IUPAC Name: (4Z)-2-(2-bromophenyl)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc(Cl)c1OC(C)C
• InChI: InChI=1S/C21H19BrClNO4/c1-4-26-18-11-13(9-16(23)19(18)27-12(2)3)10-17-21(25)28-20(24-17)14-7-5-6-8-15(14)22/h5-12H,4H2,1-3H3/b17-10-
• InChIKey: UPUBLMDRHRQOMN-YVLHZVERSA-N
• XLogP: 5.63
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.74
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4Z)-2-(2-bromophenyl)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one (CID 19669509) is (4Z)-2-(2-bromophenyl)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-2-(2-bromophenyl)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc(Cl)c1OC(C)C.

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

The InChIKey is UPUBLMDRHRQOMN-YVLHZVERSA-N. The full InChI is InChI=1S/C21H19BrClNO4/c1-4-26-18-11-13(9-16(23)19(18)27-12(2)3)10-17-21(25)28-20(24-17)14-7-5-6-8-15(14)22/h5-12H,4H2,1-3H3/b17-10-.

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

(4Z)-2-(2-bromophenyl)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 464.74 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(2-bromophenyl)-4-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19669509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).