5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole

C22H26N2O3 — CID 110223713

IUPAC5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCOCCOc1ccc(CN2CC3ON=C(c4ccc(C)cc4)C3C2)cc1
InChIInChI=1S/C22H26N2O3/c1-16-3-7-18(8-4-16)22-20-14-24(15-21(20)27-23-22)13-17-5-9-19(10-6-17)26-12-11-25-2/h3-10,20-21H,11-15H2,1-2H3
InChIKeyHFJSOHIMRVEYOZ-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.26
Rot. Bonds7

About 5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole

5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (PubChem CID 110223713) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.

Molecular Properties

Compound Name5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
PubChem CID110223713
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole
SMILESCOCCOc1ccc(CN2CC3ON=C(c4ccc(C)cc4)C3C2)cc1
InChIInChI=1S/C22H26N2O3/c1-16-3-7-18(8-4-16)22-20-14-24(15-21(20)27-23-22)13-17-5-9-19(10-6-17)26-12-11-25-2/h3-10,20-21H,11-15H2,1-2H3
InChIKeyHFJSOHIMRVEYOZ-UHFFFAOYSA-N
XLogP3.26
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole 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 5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The IUPAC name of 5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole (CID 110223713) is 5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole.
What is the SMILES notation for 5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The canonical SMILES for 5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is COCCOc1ccc(CN2CC3ON=C(c4ccc(C)cc4)C3C2)cc1.
What is the InChIKey of 5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
The InChIKey is HFJSOHIMRVEYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-16-3-7-18(8-4-16)22-20-14-24(15-21(20)27-23-22)13-17-5-9-19(10-6-17)26-12-11-25-2/h3-10,20-21H,11-15H2,1-2H3.
What are the key properties of 5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole?
5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole has a molecular weight of 366.46 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(4-methylphenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole is sourced from PubChem (CID 110223713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).