(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

C25H19BrClNO4 — CID 19667970

About (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19667970) has the molecular formula C25H19BrClNO4 and a molecular weight of 512.79 g/mol. Its IUPAC name is (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19667970
• Molecular Formula: C25H19BrClNO4
• Molecular Weight: 512.79 g/mol
• Exact Mass: 511.02
• IUPAC Name: (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc(Cl)c1OCc1cccc(Br)c1
• InChI: InChI=1S/C25H19BrClNO4/c1-15-6-3-4-9-19(15)24-28-21(25(29)32-24)12-17-11-20(27)23(22(13-17)30-2)31-14-16-7-5-8-18(26)10-16/h3-13H,14H2,1-2H3/b21-12-
• InChIKey: HAOHXYOQQILGNX-MTJSOVHGSA-N
• XLogP: 6.34
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.79
LogP ≤ 5	6.34
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-[[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one (CID 19667970) is (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccccc3C)OC2=O)cc(Cl)c1OCc1cccc(Br)c1.

What is the InChIKey of (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one?

The InChIKey is HAOHXYOQQILGNX-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H19BrClNO4/c1-15-6-3-4-9-19(15)24-28-21(25(29)32-24)12-17-11-20(27)23(22(13-17)30-2)31-14-16-7-5-8-18(26)10-16/h3-13H,14H2,1-2H3/b21-12-.

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

(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 512.79 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19667970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).