ethyl 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate

C28H31N3O5 — CID 23021915

About ethyl 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate

ethyl 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate (PubChem CID 23021915) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is ethyl 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate
• PubChem CID: 23021915
• Molecular Formula: C28H31N3O5
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.23
• IUPAC Name: ethyl 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate
• SMILES: CCOC(=O)CCc1cn(Cc2ccc(OCc3nc(-c4ccccc4)oc3C)cc2)nc1OCC
• InChI: InChI=1S/C28H31N3O5/c1-4-33-26(32)16-13-23-18-31(30-28(23)34-5-2)17-21-11-14-24(15-12-21)35-19-25-20(3)36-27(29-25)22-9-7-6-8-10-22/h6-12,14-15,18H,4-5,13,16-17,19H2,1-3H3
• InChIKey: FZJREUCFFVNJFK-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 88.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate?

The IUPAC name of ethyl 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate (CID 23021915) is ethyl 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate.

What is the SMILES notation for ethyl 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate?

The canonical SMILES for ethyl 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate is CCOC(=O)CCc1cn(Cc2ccc(OCc3nc(-c4ccccc4)oc3C)cc2)nc1OCC.

What is the InChIKey of ethyl 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate?

The InChIKey is FZJREUCFFVNJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-4-33-26(32)16-13-23-18-31(30-28(23)34-5-2)17-21-11-14-24(15-12-21)35-19-25-20(3)36-27(29-25)22-9-7-6-8-10-22/h6-12,14-15,18H,4-5,13,16-17,19H2,1-3H3.

What are the key properties of ethyl 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate?

ethyl 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate has a molecular weight of 489.57 g/mol, XLogP of 5.37, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate is sourced from PubChem (CID 23021915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).