(4Z)-4-[[3-chloro-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one

C31H24ClNO4 — CID 19665663

About (4Z)-4-[[3-chloro-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one

(4Z)-4-[[3-chloro-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one (PubChem CID 19665663) has the molecular formula C31H24ClNO4 and a molecular weight of 509.99 g/mol. Its IUPAC name is (4Z)-4-[[3-chloro-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-chloro-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19665663
• Molecular Formula: C31H24ClNO4
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.14
• IUPAC Name: (4Z)-4-[[3-chloro-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccc(-c4ccccc4)cc3)OC2=O)cc(Cl)c1OCCc1ccccc1
• InChI: InChI=1S/C31H24ClNO4/c1-35-28-20-22(18-26(32)29(28)36-17-16-21-8-4-2-5-9-21)19-27-31(34)37-30(33-27)25-14-12-24(13-15-25)23-10-6-3-7-11-23/h2-15,18-20H,16-17H2,1H3/b27-19-
• InChIKey: PIHLVIJVFLFGFS-DIBXZPPDSA-N
• XLogP: 6.98
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	6.98
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-chloro-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-chloro-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one (CID 19665663) is (4Z)-4-[[3-chloro-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-chloro-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccc(-c4ccccc4)cc3)OC2=O)cc(Cl)c1OCCc1ccccc1.

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

The InChIKey is PIHLVIJVFLFGFS-DIBXZPPDSA-N. The full InChI is InChI=1S/C31H24ClNO4/c1-35-28-20-22(18-26(32)29(28)36-17-16-21-8-4-2-5-9-21)19-27-31(34)37-30(33-27)25-14-12-24(13-15-25)23-10-6-3-7-11-23/h2-15,18-20H,16-17H2,1H3/b27-19-.

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

(4Z)-4-[[3-chloro-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one has a molecular weight of 509.99 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-chloro-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19665663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).