2-(2,6-difluorophenyl)-4-[[4-(2-ethoxyethyl)-2-methylphenoxy]methyl]-4,5-dihydro-1,3-oxazole

C21H23F2NO3 — CID 19424116

IUPAC2-(2,6-difluorophenyl)-4-[[4-(2-ethoxyethyl)-2-methylphenoxy]methyl]-4,5-dihydro-1,3-oxazole
SMILESCCOCCc1ccc(OCC2COC(c3c(F)cccc3F)=N2)c(C)c1
InChIInChI=1S/C21H23F2NO3/c1-3-25-10-9-15-7-8-19(14(2)11-15)26-12-16-13-27-21(24-16)20-17(22)5-4-6-18(20)23/h4-8,11,16H,3,9-10,12-13H2,1-2H3
InChIKeyBFDKDYGTSWVEJW-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.08
Rot. Bonds8

About 2-(2,6-difluorophenyl)-4-[[4-(2-ethoxyethyl)-2-methylphenoxy]methyl]-4,5-dihydro-1,3-oxazole

2-(2,6-difluorophenyl)-4-[[4-(2-ethoxyethyl)-2-methylphenoxy]methyl]-4,5-dihydro-1,3-oxazole (PubChem CID 19424116) has the molecular formula C21H23F2NO3 and a molecular weight of 375.42 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[[4-(2-ethoxyethyl)-2-methylphenoxy]methyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[[4-(2-ethoxyethyl)-2-methylphenoxy]methyl]-4,5-dihydro-1,3-oxazole
PubChem CID19424116
Molecular FormulaC21H23F2NO3
Molecular Weight375.42 g/mol
Exact Mass375.16
IUPAC Name2-(2,6-difluorophenyl)-4-[[4-(2-ethoxyethyl)-2-methylphenoxy]methyl]-4,5-dihydro-1,3-oxazole
SMILESCCOCCc1ccc(OCC2COC(c3c(F)cccc3F)=N2)c(C)c1
InChIInChI=1S/C21H23F2NO3/c1-3-25-10-9-15-7-8-19(14(2)11-15)26-12-16-13-27-21(24-16)20-17(22)5-4-6-18(20)23/h4-8,11,16H,3,9-10,12-13H2,1-2H3
InChIKeyBFDKDYGTSWVEJW-UHFFFAOYSA-N
XLogP4.08
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[[4-(2-ethoxyethyl)-2-methylphenoxy]methyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[[4-(2-ethoxyethyl)-2-methylphenoxy]methyl]-4,5-dihydro-1,3-oxazole (CID 19424116) is 2-(2,6-difluorophenyl)-4-[[4-(2-ethoxyethyl)-2-methylphenoxy]methyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[[4-(2-ethoxyethyl)-2-methylphenoxy]methyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[[4-(2-ethoxyethyl)-2-methylphenoxy]methyl]-4,5-dihydro-1,3-oxazole is CCOCCc1ccc(OCC2COC(c3c(F)cccc3F)=N2)c(C)c1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[[4-(2-ethoxyethyl)-2-methylphenoxy]methyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is BFDKDYGTSWVEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO3/c1-3-25-10-9-15-7-8-19(14(2)11-15)26-12-16-13-27-21(24-16)20-17(22)5-4-6-18(20)23/h4-8,11,16H,3,9-10,12-13H2,1-2H3.
What are the key properties of 2-(2,6-difluorophenyl)-4-[[4-(2-ethoxyethyl)-2-methylphenoxy]methyl]-4,5-dihydro-1,3-oxazole?
2-(2,6-difluorophenyl)-4-[[4-(2-ethoxyethyl)-2-methylphenoxy]methyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 375.42 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[[4-(2-ethoxyethyl)-2-methylphenoxy]methyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 19424116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).