ethyl 2-[4-[[[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate

C29H35ClN6O4 — CID 143175951

About ethyl 2-[4-[[[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate

ethyl 2-[4-[[[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate (PubChem CID 143175951) has the molecular formula C29H35ClN6O4 and a molecular weight of 567.09 g/mol. Its IUPAC name is ethyl 2-[4-[[[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate
• PubChem CID: 143175951
• Molecular Formula: C29H35ClN6O4
• Molecular Weight: 567.09 g/mol
• Exact Mass: 566.24
• IUPAC Name: ethyl 2-[4-[[[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(C)Oc1c(C)cc(CN(Cc2nnc(C)o2)Cc2nn(-c3cccc(Cl)c3)nc2C)cc1C
• InChI: InChI=1S/C29H35ClN6O4/c1-8-38-28(37)29(6,7)40-27-18(2)12-22(13-19(27)3)15-35(17-26-32-31-21(5)39-26)16-25-20(4)33-36(34-25)24-11-9-10-23(30)14-24/h9-14H,8,15-17H2,1-7H3
• InChIKey: OMNBXRHEQUZCBG-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 108.40 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.09
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

The IUPAC name of ethyl 2-[4-[[[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate (CID 143175951) is ethyl 2-[4-[[[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[4-[[[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

The canonical SMILES for ethyl 2-[4-[[[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1c(C)cc(CN(Cc2nnc(C)o2)Cc2nn(-c3cccc(Cl)c3)nc2C)cc1C.

What is the InChIKey of ethyl 2-[4-[[[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

The InChIKey is OMNBXRHEQUZCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6O4/c1-8-38-28(37)29(6,7)40-27-18(2)12-22(13-19(27)3)15-35(17-26-32-31-21(5)39-26)16-25-20(4)33-36(34-25)24-11-9-10-23(30)14-24/h9-14H,8,15-17H2,1-7H3.

What are the key properties of ethyl 2-[4-[[[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate?

ethyl 2-[4-[[[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate has a molecular weight of 567.09 g/mol, XLogP of 5.46, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[[2-(3-chlorophenyl)-5-methyltriazol-4-yl]methyl-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]-2,6-dimethylphenoxy]-2-methylpropanoate is sourced from PubChem (CID 143175951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).