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

C27H27F2NO3 — CID 19424111

IUPAC2-(2,6-difluorophenyl)-4-[[4-[(4-ethylphenoxy)methyl]-3,5-dimethylphenoxy]methyl]-4,5-dihydro-1,3-oxazole
SMILESCCc1ccc(OCc2c(C)cc(OCC3COC(c4c(F)cccc4F)=N3)cc2C)cc1
InChIInChI=1S/C27H27F2NO3/c1-4-19-8-10-21(11-9-19)32-16-23-17(2)12-22(13-18(23)3)31-14-20-15-33-27(30-20)26-24(28)6-5-7-25(26)29/h5-13,20H,4,14-16H2,1-3H3
InChIKeyMFIXWOVTKFIARL-UHFFFAOYSA-N
MW451.51 g/mol
LogP5.95
Rot. Bonds8

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

2-(2,6-difluorophenyl)-4-[[4-[(4-ethylphenoxy)methyl]-3,5-dimethylphenoxy]methyl]-4,5-dihydro-1,3-oxazole (PubChem CID 19424111) has the molecular formula C27H27F2NO3 and a molecular weight of 451.51 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[[4-[(4-ethylphenoxy)methyl]-3,5-dimethylphenoxy]methyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[[4-[(4-ethylphenoxy)methyl]-3,5-dimethylphenoxy]methyl]-4,5-dihydro-1,3-oxazole
PubChem CID19424111
Molecular FormulaC27H27F2NO3
Molecular Weight451.51 g/mol
Exact Mass451.20
IUPAC Name2-(2,6-difluorophenyl)-4-[[4-[(4-ethylphenoxy)methyl]-3,5-dimethylphenoxy]methyl]-4,5-dihydro-1,3-oxazole
SMILESCCc1ccc(OCc2c(C)cc(OCC3COC(c4c(F)cccc4F)=N3)cc2C)cc1
InChIInChI=1S/C27H27F2NO3/c1-4-19-8-10-21(11-9-19)32-16-23-17(2)12-22(13-18(23)3)31-14-20-15-33-27(30-20)26-24(28)6-5-7-25(26)29/h5-13,20H,4,14-16H2,1-3H3
InChIKeyMFIXWOVTKFIARL-UHFFFAOYSA-N
XLogP5.95
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[[4-[(4-ethylphenoxy)methyl]-3,5-dimethylphenoxy]methyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[[4-[(4-ethylphenoxy)methyl]-3,5-dimethylphenoxy]methyl]-4,5-dihydro-1,3-oxazole (CID 19424111) is 2-(2,6-difluorophenyl)-4-[[4-[(4-ethylphenoxy)methyl]-3,5-dimethylphenoxy]methyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[[4-[(4-ethylphenoxy)methyl]-3,5-dimethylphenoxy]methyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[[4-[(4-ethylphenoxy)methyl]-3,5-dimethylphenoxy]methyl]-4,5-dihydro-1,3-oxazole is CCc1ccc(OCc2c(C)cc(OCC3COC(c4c(F)cccc4F)=N3)cc2C)cc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[[4-[(4-ethylphenoxy)methyl]-3,5-dimethylphenoxy]methyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is MFIXWOVTKFIARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2NO3/c1-4-19-8-10-21(11-9-19)32-16-23-17(2)12-22(13-18(23)3)31-14-20-15-33-27(30-20)26-24(28)6-5-7-25(26)29/h5-13,20H,4,14-16H2,1-3H3.
What are the key properties of 2-(2,6-difluorophenyl)-4-[[4-[(4-ethylphenoxy)methyl]-3,5-dimethylphenoxy]methyl]-4,5-dihydro-1,3-oxazole?
2-(2,6-difluorophenyl)-4-[[4-[(4-ethylphenoxy)methyl]-3,5-dimethylphenoxy]methyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 451.51 g/mol, XLogP of 5.95, 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-[(4-ethylphenoxy)methyl]-3,5-dimethylphenoxy]methyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 19424111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).