ethyl 2-[4-[[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate

C29H36FN3O5 — CID 143430338

About ethyl 2-[4-[[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate

ethyl 2-[4-[[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate (PubChem CID 143430338) has the molecular formula C29H36FN3O5 and a molecular weight of 525.62 g/mol. Its IUPAC name is ethyl 2-[4-[[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate
• PubChem CID: 143430338
• Molecular Formula: C29H36FN3O5
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.26
• IUPAC Name: ethyl 2-[4-[[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(C)Oc1c(C)cc(CN(CC(=O)NC)Cc2nc(-c3ccc(F)cc3)oc2C)cc1C
• InChI: InChI=1S/C29H36FN3O5/c1-8-36-28(35)29(5,6)38-26-18(2)13-21(14-19(26)3)15-33(17-25(34)31-7)16-24-20(4)37-27(32-24)22-9-11-23(30)12-10-22/h9-14H,8,15-17H2,1-7H3,(H,31,34)
• InChIKey: YCPFSAXQXQYFNO-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 93.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

The IUPAC name of ethyl 2-[4-[[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate (CID 143430338) is ethyl 2-[4-[[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[4-[[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

The canonical SMILES for ethyl 2-[4-[[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1c(C)cc(CN(CC(=O)NC)Cc2nc(-c3ccc(F)cc3)oc2C)cc1C.

What is the InChIKey of ethyl 2-[4-[[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

The InChIKey is YCPFSAXQXQYFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O5/c1-8-36-28(35)29(5,6)38-26-18(2)13-21(14-19(26)3)15-33(17-25(34)31-7)16-24-20(4)37-27(32-24)22-9-11-23(30)12-10-22/h9-14H,8,15-17H2,1-7H3,(H,31,34).

What are the key properties of ethyl 2-[4-[[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

ethyl 2-[4-[[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate has a molecular weight of 525.62 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 143430338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).