ethyl 2-[4-[4-[[4-[[4-[2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-(2-methylphenyl)pyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate

C40H40N4O6S — CID 91397784

About ethyl 2-[4-[4-[[4-[[4-[2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-(2-methylphenyl)pyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate

ethyl 2-[4-[4-[[4-[[4-[2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-(2-methylphenyl)pyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate (PubChem CID 91397784) has the molecular formula C40H40N4O6S and a molecular weight of 704.85 g/mol. Its IUPAC name is ethyl 2-[4-[4-[[4-[[4-[2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-(2-methylphenyl)pyrazol-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-ethyl-1,3-thiazol-4-yl)ethenyl]-1-(2-methylphenyl)pyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate
• PubChem CID: 91397784
• Molecular Formula: C40H40N4O6S
• Molecular Weight: 704.85 g/mol
• Exact Mass: 704.27
• IUPAC Name: ethyl 2-[4-[4-[[4-[[4-[2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-(2-methylphenyl)pyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(-c2nc(COc3ccc(COc4nn(-c5ccccc5C)cc4C=Cc4csc(CC)n4)cc3OC)c(C)o2)cc1
• InChI: InChI=1S/C40H40N4O6S/c1-6-37-41-32(25-51-37)18-17-31-22-44(34-11-9-8-10-26(34)3)43-40(31)49-23-29-14-19-35(36(20-29)46-5)48-24-33-27(4)50-39(42-33)30-15-12-28(13-16-30)21-38(45)47-7-2/h8-20,22,25H,6-7,21,23-24H2,1-5H3
• InChIKey: OGINFSMWIBTRMP-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 110.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.85
LogP ≤ 5	8.61
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-ethyl-1,3-thiazol-4-yl)ethenyl]-1-(2-methylphenyl)pyrazol-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-ethyl-1,3-thiazol-4-yl)ethenyl]-1-(2-methylphenyl)pyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate (CID 91397784) is ethyl 2-[4-[4-[[4-[[4-[2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-(2-methylphenyl)pyrazol-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-ethyl-1,3-thiazol-4-yl)ethenyl]-1-(2-methylphenyl)pyrazol-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-ethyl-1,3-thiazol-4-yl)ethenyl]-1-(2-methylphenyl)pyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate is CCOC(=O)Cc1ccc(-c2nc(COc3ccc(COc4nn(-c5ccccc5C)cc4C=Cc4csc(CC)n4)cc3OC)c(C)o2)cc1.

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

The InChIKey is OGINFSMWIBTRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N4O6S/c1-6-37-41-32(25-51-37)18-17-31-22-44(34-11-9-8-10-26(34)3)43-40(31)49-23-29-14-19-35(36(20-29)46-5)48-24-33-27(4)50-39(42-33)30-15-12-28(13-16-30)21-38(45)47-7-2/h8-20,22,25H,6-7,21,23-24H2,1-5H3.

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

ethyl 2-[4-[4-[[4-[[4-[2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-(2-methylphenyl)pyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate has a molecular weight of 704.85 g/mol, XLogP of 8.61, 15 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-ethyl-1,3-thiazol-4-yl)ethenyl]-1-(2-methylphenyl)pyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]phenyl]acetate is sourced from PubChem (CID 91397784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).