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

C28H27NO4 — CID 19668414

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

(4Z)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one (PubChem CID 19668414) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is (4Z)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
• PubChem CID: 19668414
• Molecular Formula: C28H27NO4
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.19
• IUPAC Name: (4Z)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
• SMILES: COc1cc(/C=C2\N=C(c3ccc(C(C)C)cc3)OC2=O)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C28H27NO4/c1-18(2)22-10-12-23(13-11-22)27-29-24(28(30)33-27)15-21-9-14-25(26(16-21)31-4)32-17-20-7-5-19(3)6-8-20/h5-16,18H,17H2,1-4H3/b24-15-
• InChIKey: KZKJMSGQXKNZDP-IWIPYMOSSA-N
• XLogP: 6.05
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	6.05
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-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one (CID 19668414) is (4Z)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccc(C(C)C)cc3)OC2=O)ccc1OCc1ccc(C)cc1.

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

The InChIKey is KZKJMSGQXKNZDP-IWIPYMOSSA-N. The full InChI is InChI=1S/C28H27NO4/c1-18(2)22-10-12-23(13-11-22)27-29-24(28(30)33-27)15-21-9-14-25(26(16-21)31-4)32-17-20-7-5-19(3)6-8-20/h5-16,18H,17H2,1-4H3/b24-15-.

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

(4Z)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one has a molecular weight of 441.53 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19668414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).