(4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

C27H24BrNO4 — CID 19667869

About (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19667869) has the molecular formula C27H24BrNO4 and a molecular weight of 506.40 g/mol. Its IUPAC name is (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19667869
• Molecular Formula: C27H24BrNO4
• Molecular Weight: 506.40 g/mol
• Exact Mass: 505.09
• IUPAC Name: (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
• SMILES: CCOc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc(Br)c1OCc1cccc(C)c1
• InChI: InChI=1S/C27H24BrNO4/c1-4-31-24-15-20(13-22(28)25(24)32-16-19-10-7-8-17(2)12-19)14-23-27(30)33-26(29-23)21-11-6-5-9-18(21)3/h5-15H,4,16H2,1-3H3/b23-14-
• InChIKey: UBCSLPKOKIGKPA-UCQKPKSFSA-N
• XLogP: 6.39
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.40
LogP ≤ 5	6.39
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)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (CID 19667869) is (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.

What is the SMILES notation for (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?

The canonical SMILES for (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is CCOc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc(Br)c1OCc1cccc(C)c1.

What is the InChIKey of (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?

The InChIKey is UBCSLPKOKIGKPA-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H24BrNO4/c1-4-31-24-15-20(13-22(28)25(24)32-16-19-10-7-8-17(2)12-19)14-23-27(30)33-26(29-23)21-11-6-5-9-18(21)3/h5-15H,4,16H2,1-3H3/b23-14-.

What are the key properties of (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?

(4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 506.40 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19667869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).