[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate

C27H20ClNO5 — CID 126196540

About [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate

[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate (PubChem CID 126196540) has the molecular formula C27H20ClNO5 and a molecular weight of 473.91 g/mol. Its IUPAC name is [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate
• PubChem CID: 126196540
• Molecular Formula: C27H20ClNO5
• Molecular Weight: 473.91 g/mol
• Exact Mass: 473.10
• IUPAC Name: [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate
• SMILES: CCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C27H20ClNO5/c1-2-32-24-17-19(12-14-23(24)33-25(30)15-13-18-8-4-3-5-9-18)16-22-27(31)34-26(29-22)20-10-6-7-11-21(20)28/h3-17H,2H2,1H3/b15-13+,22-16-
• InChIKey: RTMUNYXJQMYNTF-JYBPRETJSA-N
• XLogP: 5.70
• TPSA: 74.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.91
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate (CID 126196540) is [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate.

What is the SMILES notation for [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate?

The canonical SMILES for [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate is CCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)/C=C/c1ccccc1.

What is the InChIKey of [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate?

The InChIKey is RTMUNYXJQMYNTF-JYBPRETJSA-N. The full InChI is InChI=1S/C27H20ClNO5/c1-2-32-24-17-19(12-14-23(24)33-25(30)15-13-18-8-4-3-5-9-18)16-22-27(31)34-26(29-22)20-10-6-7-11-21(20)28/h3-17H,2H2,1H3/b15-13+,22-16-.

What are the key properties of [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate?

[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate has a molecular weight of 473.91 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 126196540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).