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

C24H18BrNO4 — CID 126085063

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

(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 126085063) has the molecular formula C24H18BrNO4 and a molecular weight of 464.32 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
• PubChem CID: 126085063
• Molecular Formula: C24H18BrNO4
• Molecular Weight: 464.32 g/mol
• Exact Mass: 463.04
• IUPAC Name: (4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
• SMILES: COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C24H18BrNO4/c1-28-21-14-17(13-20(25)23(21)29-15-16-8-4-2-5-9-16)12-19-22(26-30-24(19)27)18-10-6-3-7-11-18/h2-14H,15H2,1H3/b19-12-
• InChIKey: HXMWAUQXHWHXTH-UNOMPAQXSA-N
• XLogP: 5.38
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.32
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?

The IUPAC name of (4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one (CID 126085063) is (4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one is COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Br)c1OCc1ccccc1.

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

The InChIKey is HXMWAUQXHWHXTH-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H18BrNO4/c1-28-21-14-17(13-20(25)23(21)29-15-16-8-4-2-5-9-16)12-19-22(26-30-24(19)27)18-10-6-3-7-11-18/h2-14H,15H2,1H3/b19-12-.

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

(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 464.32 g/mol, XLogP of 5.38, 6 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-methoxy-4-phenylmethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 126085063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).