4-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-2-phenylpyrimidine-5-carbaldehyde

C28H23N3O6 — CID 86605890

About 4-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-2-phenylpyrimidine-5-carbaldehyde

4-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-2-phenylpyrimidine-5-carbaldehyde (PubChem CID 86605890) has the molecular formula C28H23N3O6 and a molecular weight of 497.51 g/mol. Its IUPAC name is 4-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-2-phenylpyrimidine-5-carbaldehyde.

Molecular Properties

• Compound Name: 4-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-2-phenylpyrimidine-5-carbaldehyde
• PubChem CID: 86605890
• Molecular Formula: C28H23N3O6
• Molecular Weight: 497.51 g/mol
• Exact Mass: 497.16
• IUPAC Name: 4-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-2-phenylpyrimidine-5-carbaldehyde
• SMILES: COc1cc(COc2nc(-c3ccccc3)ncc2C=O)ccc1OCc1nc(-c2ccco2)oc1C
• InChI: InChI=1S/C28H23N3O6/c1-18-22(30-28(37-18)24-9-6-12-34-24)17-35-23-11-10-19(13-25(23)33-2)16-36-27-21(15-32)14-29-26(31-27)20-7-4-3-5-8-20/h3-15H,16-17H2,1-2H3
• InChIKey: SELSLKXSUULRQN-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 109.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.51
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-2-phenylpyrimidine-5-carbaldehyde?

The IUPAC name of 4-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-2-phenylpyrimidine-5-carbaldehyde (CID 86605890) is 4-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-2-phenylpyrimidine-5-carbaldehyde.

What is the SMILES notation for 4-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-2-phenylpyrimidine-5-carbaldehyde?

The canonical SMILES for 4-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-2-phenylpyrimidine-5-carbaldehyde is COc1cc(COc2nc(-c3ccccc3)ncc2C=O)ccc1OCc1nc(-c2ccco2)oc1C.

What is the InChIKey of 4-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-2-phenylpyrimidine-5-carbaldehyde?

The InChIKey is SELSLKXSUULRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O6/c1-18-22(30-28(37-18)24-9-6-12-34-24)17-35-23-11-10-19(13-25(23)33-2)16-36-27-21(15-32)14-29-26(31-27)20-7-4-3-5-8-20/h3-15H,16-17H2,1-2H3.

What are the key properties of 4-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-2-phenylpyrimidine-5-carbaldehyde?

4-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-2-phenylpyrimidine-5-carbaldehyde has a molecular weight of 497.51 g/mol, XLogP of 5.68, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-2-phenylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 86605890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).