[(E)-2-[3-[[3-methoxy-4-[[5-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]ethenyl]phosphonic acid

C31H28N7O7P — CID 23076386

About [(E)-2-[3-[[3-methoxy-4-[[5-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]ethenyl]phosphonic acid

[(E)-2-[3-[[3-methoxy-4-[[5-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]ethenyl]phosphonic acid (PubChem CID 23076386) has the molecular formula C31H28N7O7P and a molecular weight of 641.58 g/mol. Its IUPAC name is [(E)-2-[3-[[3-methoxy-4-[[5-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]ethenyl]phosphonic acid.

Molecular Properties

• Compound Name: [(E)-2-[3-[[3-methoxy-4-[[5-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]ethenyl]phosphonic acid
• PubChem CID: 23076386
• Molecular Formula: C31H28N7O7P
• Molecular Weight: 641.58 g/mol
• Exact Mass: 641.18
• IUPAC Name: [(E)-2-[3-[[3-methoxy-4-[[5-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]ethenyl]phosphonic acid
• SMILES: COc1cc(COc2nn(-c3ccccc3)cc2/C=C/P(=O)(O)O)ccc1OCc1nc(-c2cccc(-c3nn[nH]n3)c2)oc1C
• InChI: InChI=1S/C31H28N7O7P/c1-20-26(32-30(45-20)23-8-6-7-22(16-23)29-33-36-37-34-29)19-43-27-12-11-21(15-28(27)42-2)18-44-31-24(13-14-46(39,40)41)17-38(35-31)25-9-4-3-5-10-25/h3-17H,18-19H2,1-2H3,(H2,39,40,41)(H,33,34,36,37)/b14-13+
• InChIKey: OPAIWCRPRJNILV-BUHFOSPRSA-N
• XLogP: 5.33
• TPSA: 183.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	641.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[3-[[3-methoxy-4-[[5-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]ethenyl]phosphonic acid?

The IUPAC name of [(E)-2-[3-[[3-methoxy-4-[[5-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]ethenyl]phosphonic acid (CID 23076386) is [(E)-2-[3-[[3-methoxy-4-[[5-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]ethenyl]phosphonic acid.

What is the SMILES notation for [(E)-2-[3-[[3-methoxy-4-[[5-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]ethenyl]phosphonic acid?

The canonical SMILES for [(E)-2-[3-[[3-methoxy-4-[[5-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]ethenyl]phosphonic acid is COc1cc(COc2nn(-c3ccccc3)cc2/C=C/P(=O)(O)O)ccc1OCc1nc(-c2cccc(-c3nn[nH]n3)c2)oc1C.

What is the InChIKey of [(E)-2-[3-[[3-methoxy-4-[[5-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]ethenyl]phosphonic acid?

The InChIKey is OPAIWCRPRJNILV-BUHFOSPRSA-N. The full InChI is InChI=1S/C31H28N7O7P/c1-20-26(32-30(45-20)23-8-6-7-22(16-23)29-33-36-37-34-29)19-43-27-12-11-21(15-28(27)42-2)18-44-31-24(13-14-46(39,40)41)17-38(35-31)25-9-4-3-5-10-25/h3-17H,18-19H2,1-2H3,(H2,39,40,41)(H,33,34,36,37)/b14-13+.

What are the key properties of [(E)-2-[3-[[3-methoxy-4-[[5-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]ethenyl]phosphonic acid?

[(E)-2-[3-[[3-methoxy-4-[[5-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]ethenyl]phosphonic acid has a molecular weight of 641.58 g/mol, XLogP of 5.33, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[3-[[3-methoxy-4-[[5-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]-1-phenylpyrazol-4-yl]ethenyl]phosphonic acid is sourced from PubChem (CID 23076386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).