3-[3-(2-methoxyethoxymethyl)phenyl]-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole

C27H28N2O4 — CID 59495636

IUPAC3-[3-(2-methoxyethoxymethyl)phenyl]-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole
SMILESCOCCOCc1cccc(-c2noc(-c3ccc(-c4ccccc4C)c(COC)c3)n2)c1
InChIInChI=1S/C27H28N2O4/c1-19-7-4-5-10-24(19)25-12-11-22(16-23(25)18-31-3)27-28-26(29-33-27)21-9-6-8-20(15-21)17-32-14-13-30-2/h4-12,15-16H,13-14,17-18H2,1-3H3
InChIKeyHTIDPFCJMZWBJV-UHFFFAOYSA-N
MW444.53 g/mol
LogP5.69
Rot. Bonds10

About 3-[3-(2-methoxyethoxymethyl)phenyl]-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole

3-[3-(2-methoxyethoxymethyl)phenyl]-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole (PubChem CID 59495636) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 3-[3-(2-methoxyethoxymethyl)phenyl]-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-(2-methoxyethoxymethyl)phenyl]-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole
PubChem CID59495636
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name3-[3-(2-methoxyethoxymethyl)phenyl]-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole
SMILESCOCCOCc1cccc(-c2noc(-c3ccc(-c4ccccc4C)c(COC)c3)n2)c1
InChIInChI=1S/C27H28N2O4/c1-19-7-4-5-10-24(19)25-12-11-22(16-23(25)18-31-3)27-28-26(29-33-27)21-9-6-8-20(15-21)17-32-14-13-30-2/h4-12,15-16H,13-14,17-18H2,1-3H3
InChIKeyHTIDPFCJMZWBJV-UHFFFAOYSA-N
XLogP5.69
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-(2-methoxyethoxymethyl)phenyl]-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxyethoxymethyl)phenyl]-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[3-(2-methoxyethoxymethyl)phenyl]-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole (CID 59495636) is 3-[3-(2-methoxyethoxymethyl)phenyl]-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-(2-methoxyethoxymethyl)phenyl]-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-(2-methoxyethoxymethyl)phenyl]-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole is COCCOCc1cccc(-c2noc(-c3ccc(-c4ccccc4C)c(COC)c3)n2)c1.
What is the InChIKey of 3-[3-(2-methoxyethoxymethyl)phenyl]-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is HTIDPFCJMZWBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-19-7-4-5-10-24(19)25-12-11-22(16-23(25)18-31-3)27-28-26(29-33-27)21-9-6-8-20(15-21)17-32-14-13-30-2/h4-12,15-16H,13-14,17-18H2,1-3H3.
What are the key properties of 3-[3-(2-methoxyethoxymethyl)phenyl]-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole?
3-[3-(2-methoxyethoxymethyl)phenyl]-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 444.53 g/mol, XLogP of 5.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxyethoxymethyl)phenyl]-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 59495636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).