2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-(2-hydroxyethyl)pyrazol-4-yl]ethenylphosphonic acid

C24H26N3O9P — CID 69217013

About 2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-(2-hydroxyethyl)pyrazol-4-yl]ethenylphosphonic acid

2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-(2-hydroxyethyl)pyrazol-4-yl]ethenylphosphonic acid (PubChem CID 69217013) has the molecular formula C24H26N3O9P and a molecular weight of 531.46 g/mol. Its IUPAC name is 2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-(2-hydroxyethyl)pyrazol-4-yl]ethenylphosphonic acid.

Molecular Properties

• Compound Name: 2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-(2-hydroxyethyl)pyrazol-4-yl]ethenylphosphonic acid
• PubChem CID: 69217013
• Molecular Formula: C24H26N3O9P
• Molecular Weight: 531.46 g/mol
• Exact Mass: 531.14
• IUPAC Name: 2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-(2-hydroxyethyl)pyrazol-4-yl]ethenylphosphonic acid
• SMILES: COc1cc(COc2nn(CCO)cc2C=CP(=O)(O)O)ccc1OCc1nc(-c2ccco2)oc1C
• InChI: InChI=1S/C24H26N3O9P/c1-16-19(25-24(36-16)21-4-3-10-33-21)15-34-20-6-5-17(12-22(20)32-2)14-35-23-18(7-11-37(29,30)31)13-27(26-23)8-9-28/h3-7,10-13,28H,8-9,14-15H2,1-2H3,(H2,29,30,31)
• InChIKey: NAPPYJXRMHAWPC-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 162.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.46
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-(2-hydroxyethyl)pyrazol-4-yl]ethenylphosphonic acid (CID 69217013) is 2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-(2-hydroxyethyl)pyrazol-4-yl]ethenylphosphonic acid.

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

The canonical SMILES for 2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-(2-hydroxyethyl)pyrazol-4-yl]ethenylphosphonic acid is COc1cc(COc2nn(CCO)cc2C=CP(=O)(O)O)ccc1OCc1nc(-c2ccco2)oc1C.

What is the InChIKey of 2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-(2-hydroxyethyl)pyrazol-4-yl]ethenylphosphonic acid?

The InChIKey is NAPPYJXRMHAWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N3O9P/c1-16-19(25-24(36-16)21-4-3-10-33-21)15-34-20-6-5-17(12-22(20)32-2)14-35-23-18(7-11-37(29,30)31)13-27(26-23)8-9-28/h3-7,10-13,28H,8-9,14-15H2,1-2H3,(H2,29,30,31).

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

2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-(2-hydroxyethyl)pyrazol-4-yl]ethenylphosphonic acid has a molecular weight of 531.46 g/mol, XLogP of 3.75, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-(2-hydroxyethyl)pyrazol-4-yl]ethenylphosphonic acid is sourced from PubChem (CID 69217013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).