Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-4-ylmethyl)amino]acetate

C₂₉H₂₆F₂N₂O₅S — CID 118872926

About Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-4-ylmethyl)amino]acetate

Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-4-ylmethyl)amino]acetate (PubChem CID 118872926) has the molecular formula C₂₉H₂₆F₂N₂O₅S and a molecular weight of 552.60 g/mol. Its IUPAC name is ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-4-ylmethyl)amino]acetate.

Molecular Properties

• Compound Name: Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-4-ylmethyl)amino]acetate
• PubChem CID: 118872926
• Molecular Formula: C₂₉H₂₆F₂N₂O₅S
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.15
• IUPAC Name: ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-4-ylmethyl)amino]acetate
• SMILES: CCOC(=O)CN(Cc1cocn1)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3SC)cc2)c1
• InChI: InChI=1S/C29H26F2N2O5S/c1-3-37-28(34)15-33(14-22-17-36-18-32-22)29(35)21-6-4-5-19(11-21)16-38-23-9-7-20(8-10-23)24-12-25(30)26(31)13-27(24)39-2/h4-13,17-18H,3,14-16H2,1-2H3
• InChIKey: NSDAIDNIXNFATF-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 81.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-4-ylmethyl)amino]acetate?

The IUPAC name of Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-4-ylmethyl)amino]acetate (CID 118872926) is ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-4-ylmethyl)amino]acetate.

What is the SMILES notation for Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-4-ylmethyl)amino]acetate?

The canonical SMILES for Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-4-ylmethyl)amino]acetate is CCOC(=O)CN(Cc1cocn1)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3SC)cc2)c1.

What is the InChIKey of Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-4-ylmethyl)amino]acetate?

The InChIKey is NSDAIDNIXNFATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N2O5S/c1-3-37-28(34)15-33(14-22-17-36-18-32-22)29(35)21-6-4-5-19(11-21)16-38-23-9-7-20(8-10-23)24-12-25(30)26(31)13-27(24)39-2/h4-13,17-18H,3,14-16H2,1-2H3.

What are the key properties of Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-4-ylmethyl)amino]acetate?

Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-4-ylmethyl)amino]acetate has a molecular weight of 552.60 g/mol, XLogP of 6.13, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-4-ylmethyl)amino]acetate is sourced from PubChem (CID 118872926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118872926 — identifiers, structure, computed properties (public domain)

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