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

C22H16ClF2NO2 — CID 15279927

IUPAC4-[[4-(3-chlorophenyl)phenoxy]methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESFc1cccc(F)c1C1=NC(COc2ccc(-c3cccc(Cl)c3)cc2)CO1
InChIInChI=1S/C22H16ClF2NO2/c23-16-4-1-3-15(11-16)14-7-9-18(10-8-14)27-12-17-13-28-22(26-17)21-19(24)5-2-6-20(21)25/h1-11,17H,12-13H2
InChIKeyRGUVCTAFVLIBPX-UHFFFAOYSA-N
MW399.82 g/mol
LogP5.51
Rot. Bonds5

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

4-[[4-(3-chlorophenyl)phenoxy]methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 15279927) has the molecular formula C22H16ClF2NO2 and a molecular weight of 399.82 g/mol. Its IUPAC name is 4-[[4-(3-chlorophenyl)phenoxy]methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-(3-chlorophenyl)phenoxy]methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
PubChem CID15279927
Molecular FormulaC22H16ClF2NO2
Molecular Weight399.82 g/mol
Exact Mass399.08
IUPAC Name4-[[4-(3-chlorophenyl)phenoxy]methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESFc1cccc(F)c1C1=NC(COc2ccc(-c3cccc(Cl)c3)cc2)CO1
InChIInChI=1S/C22H16ClF2NO2/c23-16-4-1-3-15(11-16)14-7-9-18(10-8-14)27-12-17-13-28-22(26-17)21-19(24)5-2-6-20(21)25/h1-11,17H,12-13H2
InChIKeyRGUVCTAFVLIBPX-UHFFFAOYSA-N
XLogP5.51
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.82
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chlorophenyl)phenoxy]methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-[[4-(3-chlorophenyl)phenoxy]methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (CID 15279927) is 4-[[4-(3-chlorophenyl)phenoxy]methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-[[4-(3-chlorophenyl)phenoxy]methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-[[4-(3-chlorophenyl)phenoxy]methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is Fc1cccc(F)c1C1=NC(COc2ccc(-c3cccc(Cl)c3)cc2)CO1.
What is the InChIKey of 4-[[4-(3-chlorophenyl)phenoxy]methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is RGUVCTAFVLIBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2NO2/c23-16-4-1-3-15(11-16)14-7-9-18(10-8-14)27-12-17-13-28-22(26-17)21-19(24)5-2-6-20(21)25/h1-11,17H,12-13H2.
What are the key properties of 4-[[4-(3-chlorophenyl)phenoxy]methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
4-[[4-(3-chlorophenyl)phenoxy]methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 399.82 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chlorophenyl)phenoxy]methyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 15279927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).