2-[ethyl-[[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-1,5-dien-1-yl]methyl]amino]acetic acid

C28H31N3O4 — CID 91483706

About 2-[ethyl-[[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-1,5-dien-1-yl]methyl]amino]acetic acid

2-[ethyl-[[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-1,5-dien-1-yl]methyl]amino]acetic acid (PubChem CID 91483706) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-[ethyl-[[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-1,5-dien-1-yl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[ethyl-[[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-1,5-dien-1-yl]methyl]amino]acetic acid
• PubChem CID: 91483706
• Molecular Formula: C28H31N3O4
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.23
• IUPAC Name: 2-[ethyl-[[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-1,5-dien-1-yl]methyl]amino]acetic acid
• SMILES: CCN(CC(=O)O)CC1=CCCC(c2noc(-c3ccc(-c4ccccc4C)c(COC)c3)n2)=C1
• InChI: InChI=1S/C28H31N3O4/c1-4-31(17-26(32)33)16-20-9-7-10-21(14-20)27-29-28(35-30-27)22-12-13-25(23(15-22)18-34-3)24-11-6-5-8-19(24)2/h5-6,8-9,11-15H,4,7,10,16-18H2,1-3H3,(H,32,33)
• InChIKey: NEEXXZCNGHNOHO-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-1,5-dien-1-yl]methyl]amino]acetic acid?

The IUPAC name of 2-[ethyl-[[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-1,5-dien-1-yl]methyl]amino]acetic acid (CID 91483706) is 2-[ethyl-[[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-1,5-dien-1-yl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[ethyl-[[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-1,5-dien-1-yl]methyl]amino]acetic acid?

The canonical SMILES for 2-[ethyl-[[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-1,5-dien-1-yl]methyl]amino]acetic acid is CCN(CC(=O)O)CC1=CCCC(c2noc(-c3ccc(-c4ccccc4C)c(COC)c3)n2)=C1.

What is the InChIKey of 2-[ethyl-[[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-1,5-dien-1-yl]methyl]amino]acetic acid?

The InChIKey is NEEXXZCNGHNOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-4-31(17-26(32)33)16-20-9-7-10-21(14-20)27-29-28(35-30-27)22-12-13-25(23(15-22)18-34-3)24-11-6-5-8-19(24)2/h5-6,8-9,11-15H,4,7,10,16-18H2,1-3H3,(H,32,33).

What are the key properties of 2-[ethyl-[[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-1,5-dien-1-yl]methyl]amino]acetic acid?

2-[ethyl-[[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-1,5-dien-1-yl]methyl]amino]acetic acid has a molecular weight of 473.57 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[[5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-1,5-dien-1-yl]methyl]amino]acetic acid is sourced from PubChem (CID 91483706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).