[4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate

C27H22ClNO7 — CID 4219950

About [4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate

[4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate (PubChem CID 4219950) has the molecular formula C27H22ClNO7 and a molecular weight of 507.93 g/mol. Its IUPAC name is [4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate
• PubChem CID: 4219950
• Molecular Formula: C27H22ClNO7
• Molecular Weight: 507.93 g/mol
• Exact Mass: 507.11
• IUPAC Name: [4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate
• SMILES: CCOc1cc(C=C2N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OC(=O)c1cccc(OC)c1
• InChI: InChI=1S/C27H22ClNO7/c1-4-34-24-13-16(8-10-23(24)35-26(30)17-6-5-7-19(14-17)32-2)12-21-27(31)36-25(29-21)20-15-18(28)9-11-22(20)33-3/h5-15H,4H2,1-3H3
• InChIKey: TXRWSADDTARWFH-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 92.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.93
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate?

The IUPAC name of [4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate (CID 4219950) is [4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate.

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

The canonical SMILES for [4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate is CCOc1cc(C=C2N=C(c3cc(Cl)ccc3OC)OC2=O)ccc1OC(=O)c1cccc(OC)c1.

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

The InChIKey is TXRWSADDTARWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClNO7/c1-4-34-24-13-16(8-10-23(24)35-26(30)17-6-5-7-19(14-17)32-2)12-21-27(31)36-25(29-21)20-15-18(28)9-11-22(20)33-3/h5-15H,4H2,1-3H3.

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

[4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate has a molecular weight of 507.93 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate is sourced from PubChem (CID 4219950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).