ethyl 2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate

C41H42N4O7 — CID 90705235

About ethyl 2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate

ethyl 2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate (PubChem CID 90705235) has the molecular formula C41H42N4O7 and a molecular weight of 702.81 g/mol. Its IUPAC name is ethyl 2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate
• PubChem CID: 90705235
• Molecular Formula: C41H42N4O7
• Molecular Weight: 702.81 g/mol
• Exact Mass: 702.31
• IUPAC Name: ethyl 2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(-c2nc(COc3ccc(COc4nn(-c5ccccc5)cc4C=Cc4coc(C(C)(C)C)n4)cc3OC)c(C)o2)cc1
• InChI: InChI=1S/C41H42N4O7/c1-7-48-37(46)22-28-13-16-30(17-14-28)38-43-34(27(2)52-38)26-49-35-20-15-29(21-36(35)47-6)24-50-39-31(23-45(44-39)33-11-9-8-10-12-33)18-19-32-25-51-40(42-32)41(3,4)5/h8-21,23,25H,7,22,24,26H2,1-6H3
• InChIKey: LWYZVNKQZBAPJP-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 123.87 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.81
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate?

The IUPAC name of ethyl 2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate (CID 90705235) is ethyl 2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate.

What is the SMILES notation for ethyl 2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate?

The canonical SMILES for ethyl 2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate is CCOC(=O)Cc1ccc(-c2nc(COc3ccc(COc4nn(-c5ccccc5)cc4C=Cc4coc(C(C)(C)C)n4)cc3OC)c(C)o2)cc1.

What is the InChIKey of ethyl 2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate?

The InChIKey is LWYZVNKQZBAPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N4O7/c1-7-48-37(46)22-28-13-16-30(17-14-28)38-43-34(27(2)52-38)26-49-35-20-15-29(21-36(35)47-6)24-50-39-31(23-45(44-39)33-11-9-8-10-12-33)18-19-32-25-51-40(42-32)41(3,4)5/h8-21,23,25H,7,22,24,26H2,1-6H3.

What are the key properties of ethyl 2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate?

ethyl 2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate has a molecular weight of 702.81 g/mol, XLogP of 8.56, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[4-[[4-[[4-[2-(2-tert-butyl-1,3-oxazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate is sourced from PubChem (CID 90705235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).