[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate

C₂₂H₂₁NO₆ — CID 6488436

About [2-methoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate

[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate (PubChem CID 6488436) has the molecular formula C₂₂H₂₁NO₆ and a molecular weight of 395.41 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
• PubChem CID: 6488436
• Molecular Formula: C₂₂H₂₁NO₆
• Molecular Weight: 395.41 g/mol
• Exact Mass: 395.14
• IUPAC Name: [2-methoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
• SMILES: CCCC(=O)Oc1ccc(/C=C2/N=C(c3ccc(OC)cc3)OC2=O)cc1OC
• InChI: InChI=1S/C22H21NO6/c1-4-5-20(24)28-18-11-6-14(13-19(18)27-3)12-17-22(25)29-21(23-17)15-7-9-16(26-2)10-8-15/h6-13H,4-5H2,1-3H3/b17-12+
• InChIKey: QZWCHJKTADAAJR-SFQUDFHCSA-N
• XLogP: 3.75
• TPSA: 83.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.41
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?

The IUPAC name of [2-methoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate (CID 6488436) is [2-methoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate.

What is the SMILES notation for [2-methoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?

The canonical SMILES for [2-methoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate is CCCC(=O)Oc1ccc(/C=C2/N=C(c3ccc(OC)cc3)OC2=O)cc1OC.

What is the InChIKey of [2-methoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?

The InChIKey is QZWCHJKTADAAJR-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H21NO6/c1-4-5-20(24)28-18-11-6-14(13-19(18)27-3)12-17-22(25)29-21(23-17)15-7-9-16(26-2)10-8-15/h6-13H,4-5H2,1-3H3/b17-12+.

What are the key properties of [2-methoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate?

[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate has a molecular weight of 395.41 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate is sourced from PubChem (CID 6488436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6488436 — identifiers, structure, computed properties (public domain)

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