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

C25H23F2NO2 — CID 19424093

IUPAC4-[(4-benzyl-2,3-dimethylphenoxy)methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCc1c(Cc2ccccc2)ccc(OCC2COC(c3c(F)cccc3F)=N2)c1C
InChIInChI=1S/C25H23F2NO2/c1-16-17(2)23(12-11-19(16)13-18-7-4-3-5-8-18)29-14-20-15-30-25(28-20)24-21(26)9-6-10-22(24)27/h3-12,20H,13-15H2,1-2H3
InChIKeyMXCRNEJFKPVOMR-UHFFFAOYSA-N
MW407.46 g/mol
LogP5.40
Rot. Bonds6

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

4-[(4-benzyl-2,3-dimethylphenoxy)methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 19424093) has the molecular formula C25H23F2NO2 and a molecular weight of 407.46 g/mol. Its IUPAC name is 4-[(4-benzyl-2,3-dimethylphenoxy)methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-[(4-benzyl-2,3-dimethylphenoxy)methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
PubChem CID19424093
Molecular FormulaC25H23F2NO2
Molecular Weight407.46 g/mol
Exact Mass407.17
IUPAC Name4-[(4-benzyl-2,3-dimethylphenoxy)methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCc1c(Cc2ccccc2)ccc(OCC2COC(c3c(F)cccc3F)=N2)c1C
InChIInChI=1S/C25H23F2NO2/c1-16-17(2)23(12-11-19(16)13-18-7-4-3-5-8-18)29-14-20-15-30-25(28-20)24-21(26)9-6-10-22(24)27/h3-12,20H,13-15H2,1-2H3
InChIKeyMXCRNEJFKPVOMR-UHFFFAOYSA-N
XLogP5.40
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.46
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-2,3-dimethylphenoxy)methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-[(4-benzyl-2,3-dimethylphenoxy)methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (CID 19424093) is 4-[(4-benzyl-2,3-dimethylphenoxy)methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-[(4-benzyl-2,3-dimethylphenoxy)methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-[(4-benzyl-2,3-dimethylphenoxy)methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is Cc1c(Cc2ccccc2)ccc(OCC2COC(c3c(F)cccc3F)=N2)c1C.
What is the InChIKey of 4-[(4-benzyl-2,3-dimethylphenoxy)methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is MXCRNEJFKPVOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO2/c1-16-17(2)23(12-11-19(16)13-18-7-4-3-5-8-18)29-14-20-15-30-25(28-20)24-21(26)9-6-10-22(24)27/h3-12,20H,13-15H2,1-2H3.
What are the key properties of 4-[(4-benzyl-2,3-dimethylphenoxy)methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
4-[(4-benzyl-2,3-dimethylphenoxy)methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 407.46 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-2,3-dimethylphenoxy)methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 19424093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).