(4Z)-4-[[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one

C28H27NO5 — CID 2292068

About (4Z)-4-[[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one

(4Z)-4-[[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 2292068) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is (4Z)-4-[[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
• PubChem CID: 2292068
• Molecular Formula: C28H27NO5
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.19
• IUPAC Name: (4Z)-4-[[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
• SMILES: CCc1cc(C)cc(OCCOc2ccc(/C=C3\N=C(c4ccccc4)OC3=O)cc2OC)c1
• InChI: InChI=1S/C28H27NO5/c1-4-20-14-19(2)15-23(16-20)32-12-13-33-25-11-10-21(18-26(25)31-3)17-24-28(30)34-27(29-24)22-8-6-5-7-9-22/h5-11,14-18H,4,12-13H2,1-3H3/b24-17-
• InChIKey: MVMIQROYHVGWQW-ULJHMMPZSA-N
• XLogP: 5.37
• TPSA: 66.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?

The IUPAC name of (4Z)-4-[[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (CID 2292068) is (4Z)-4-[[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

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

The canonical SMILES for (4Z)-4-[[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is CCc1cc(C)cc(OCCOc2ccc(/C=C3\N=C(c4ccccc4)OC3=O)cc2OC)c1.

What is the InChIKey of (4Z)-4-[[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?

The InChIKey is MVMIQROYHVGWQW-ULJHMMPZSA-N. The full InChI is InChI=1S/C28H27NO5/c1-4-20-14-19(2)15-23(16-20)32-12-13-33-25-11-10-21(18-26(25)31-3)17-24-28(30)34-27(29-24)22-8-6-5-7-9-22/h5-11,14-18H,4,12-13H2,1-3H3/b24-17-.

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

(4Z)-4-[[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 457.53 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 2292068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).