[4-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate

C28H22ClNO8 — CID 126196876

About [4-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate

[4-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate (PubChem CID 126196876) has the molecular formula C28H22ClNO8 and a molecular weight of 535.94 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
• PubChem CID: 126196876
• Molecular Formula: C28H22ClNO8
• Molecular Weight: 535.94 g/mol
• Exact Mass: 535.10
• IUPAC Name: [4-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(OC(C)=O)c(OC)c3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C28H22ClNO8/c1-4-35-25-14-17(5-11-23(25)37-27(32)18-6-9-20(29)10-7-18)13-21-28(33)38-26(30-21)19-8-12-22(36-16(2)31)24(15-19)34-3/h5-15H,4H2,1-3H3/b21-13-
• InChIKey: UDWBMTNZGZDNMA-BKUYFWCQSA-N
• XLogP: 5.24
• TPSA: 109.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.94
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate?

The IUPAC name of [4-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate (CID 126196876) is [4-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate.

What is the SMILES notation for [4-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate?

The canonical SMILES for [4-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate is CCOc1cc(/C=C2\N=C(c3ccc(OC(C)=O)c(OC)c3)OC2=O)ccc1OC(=O)c1ccc(Cl)cc1.

What is the InChIKey of [4-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate?

The InChIKey is UDWBMTNZGZDNMA-BKUYFWCQSA-N. The full InChI is InChI=1S/C28H22ClNO8/c1-4-35-25-14-17(5-11-23(25)37-27(32)18-6-9-20(29)10-7-18)13-21-28(33)38-26(30-21)19-8-12-22(36-16(2)31)24(15-19)34-3/h5-15H,4H2,1-3H3/b21-13-.

What are the key properties of [4-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate?

[4-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate has a molecular weight of 535.94 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate is sourced from PubChem (CID 126196876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).