5-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]penta-2,4-dienenitrile

C22H18N2O2 — CID 85398671

About 5-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]penta-2,4-dienenitrile

5-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]penta-2,4-dienenitrile (PubChem CID 85398671) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]penta-2,4-dienenitrile.

Molecular Properties

• Compound Name: 5-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]penta-2,4-dienenitrile
• PubChem CID: 85398671
• Molecular Formula: C22H18N2O2
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.14
• IUPAC Name: 5-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]penta-2,4-dienenitrile
• SMILES: Cc1oc(-c2ccccc2)nc1COc1ccccc1C=CC=CC#N
• InChI: InChI=1S/C22H18N2O2/c1-17-20(24-22(26-17)19-12-4-2-5-13-19)16-25-21-14-8-7-11-18(21)10-6-3-9-15-23/h2-14H,16H2,1H3
• InChIKey: LRRWYVBAFFJPPM-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 59.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	342.40
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]penta-2,4-dienenitrile?

The IUPAC name of 5-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]penta-2,4-dienenitrile (CID 85398671) is 5-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]penta-2,4-dienenitrile.

What is the SMILES notation for 5-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]penta-2,4-dienenitrile?

The canonical SMILES for 5-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]penta-2,4-dienenitrile is Cc1oc(-c2ccccc2)nc1COc1ccccc1C=CC=CC#N.

What is the InChIKey of 5-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]penta-2,4-dienenitrile?

The InChIKey is LRRWYVBAFFJPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2/c1-17-20(24-22(26-17)19-12-4-2-5-13-19)16-25-21-14-8-7-11-18(21)10-6-3-9-15-23/h2-14H,16H2,1H3.

What are the key properties of 5-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]penta-2,4-dienenitrile?

5-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]penta-2,4-dienenitrile has a molecular weight of 342.40 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]penta-2,4-dienenitrile is sourced from PubChem (CID 85398671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).