[(E)-2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]-1-hydroxyethenyl]phosphonic acid

C28H26N3O9P — CID 69216483

About [(E)-2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]-1-hydroxyethenyl]phosphonic acid

[(E)-2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]-1-hydroxyethenyl]phosphonic acid (PubChem CID 69216483) has the molecular formula C28H26N3O9P and a molecular weight of 579.50 g/mol. Its IUPAC name is [(E)-2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]-1-hydroxyethenyl]phosphonic acid.

Molecular Properties

• Compound Name: [(E)-2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]-1-hydroxyethenyl]phosphonic acid
• PubChem CID: 69216483
• Molecular Formula: C28H26N3O9P
• Molecular Weight: 579.50 g/mol
• Exact Mass: 579.14
• IUPAC Name: [(E)-2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]-1-hydroxyethenyl]phosphonic acid
• SMILES: COc1cc(COc2nn(-c3ccccc3)cc2/C=C(\O)P(=O)(O)O)ccc1OCc1nc(-c2ccco2)oc1C
• InChI: InChI=1S/C28H26N3O9P/c1-18-22(29-28(40-18)24-9-6-12-37-24)17-38-23-11-10-19(13-25(23)36-2)16-39-27-20(14-26(32)41(33,34)35)15-31(30-27)21-7-4-3-5-8-21/h3-15,32H,16-17H2,1-2H3,(H2,33,34,35)/b26-14+
• InChIKey: OHKFSWQXZTXLRR-VULFUBBASA-N
• XLogP: 5.63
• TPSA: 162.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.50
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]-1-hydroxyethenyl]phosphonic acid?

The IUPAC name of [(E)-2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]-1-hydroxyethenyl]phosphonic acid (CID 69216483) is [(E)-2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]-1-hydroxyethenyl]phosphonic acid.

What is the SMILES notation for [(E)-2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]-1-hydroxyethenyl]phosphonic acid?

The canonical SMILES for [(E)-2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]-1-hydroxyethenyl]phosphonic acid is COc1cc(COc2nn(-c3ccccc3)cc2/C=C(\O)P(=O)(O)O)ccc1OCc1nc(-c2ccco2)oc1C.

What is the InChIKey of [(E)-2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]-1-hydroxyethenyl]phosphonic acid?

The InChIKey is OHKFSWQXZTXLRR-VULFUBBASA-N. The full InChI is InChI=1S/C28H26N3O9P/c1-18-22(29-28(40-18)24-9-6-12-37-24)17-38-23-11-10-19(13-25(23)36-2)16-39-27-20(14-26(32)41(33,34)35)15-31(30-27)21-7-4-3-5-8-21/h3-15,32H,16-17H2,1-2H3,(H2,33,34,35)/b26-14+.

What are the key properties of [(E)-2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]-1-hydroxyethenyl]phosphonic acid?

[(E)-2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]-1-hydroxyethenyl]phosphonic acid has a molecular weight of 579.50 g/mol, XLogP of 5.63, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[3-[[4-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]-3-methoxyphenyl]methoxy]-1-phenylpyrazol-4-yl]-1-hydroxyethenyl]phosphonic acid is sourced from PubChem (CID 69216483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).