4-[[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one

C29H27NO6 — CID 3609992

About 4-[[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one

4-[[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 3609992) has the molecular formula C29H27NO6 and a molecular weight of 485.54 g/mol. Its IUPAC name is 4-[[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

• Compound Name: 4-[[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
• PubChem CID: 3609992
• Molecular Formula: C29H27NO6
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.18
• IUPAC Name: 4-[[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
• SMILES: C=CCc1ccc(OCCOc2ccc(C=C3N=C(c4ccccc4)OC3=O)cc2OC)c(OC)c1
• InChI: InChI=1S/C29H27NO6/c1-4-8-20-11-13-24(26(18-20)32-2)34-15-16-35-25-14-12-21(19-27(25)33-3)17-23-29(31)36-28(30-23)22-9-6-5-7-10-22/h4-7,9-14,17-19H,1,8,15-16H2,2-3H3
• InChIKey: JHOIIRLGOPIFSA-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 75.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?

The IUPAC name of 4-[[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (CID 3609992) is 4-[[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

What is the SMILES notation for 4-[[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?

The canonical SMILES for 4-[[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is C=CCc1ccc(OCCOc2ccc(C=C3N=C(c4ccccc4)OC3=O)cc2OC)c(OC)c1.

What is the InChIKey of 4-[[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?

The InChIKey is JHOIIRLGOPIFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO6/c1-4-8-20-11-13-24(26(18-20)32-2)34-15-16-35-25-14-12-21(19-27(25)33-3)17-23-29(31)36-28(30-23)22-9-6-5-7-10-22/h4-7,9-14,17-19H,1,8,15-16H2,2-3H3.

What are the key properties of 4-[[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?

4-[[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 485.54 g/mol, XLogP of 5.23, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 3609992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).