3-[[3-(4-tert-butylphenyl)phenyl]methoxy]-2,6-difluorobenzamide

C24H23F2NO2 — CID 90153643

IUPAC3-[[3-(4-tert-butylphenyl)phenyl]methoxy]-2,6-difluorobenzamide
SMILESCC(C)(C)c1ccc(-c2cccc(COc3ccc(F)c(C(N)=O)c3F)c2)cc1
InChIInChI=1S/C24H23F2NO2/c1-24(2,3)18-9-7-16(8-10-18)17-6-4-5-15(13-17)14-29-20-12-11-19(25)21(22(20)26)23(27)28/h4-13H,14H2,1-3H3,(H2,27,28)
InChIKeyXBCMCUVILUTGMC-UHFFFAOYSA-N
MW395.45 g/mol
LogP5.61
Rot. Bonds5

About 3-[[3-(4-tert-butylphenyl)phenyl]methoxy]-2,6-difluorobenzamide

3-[[3-(4-tert-butylphenyl)phenyl]methoxy]-2,6-difluorobenzamide (PubChem CID 90153643) has the molecular formula C24H23F2NO2 and a molecular weight of 395.45 g/mol. Its IUPAC name is 3-[[3-(4-tert-butylphenyl)phenyl]methoxy]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[[3-(4-tert-butylphenyl)phenyl]methoxy]-2,6-difluorobenzamide
PubChem CID90153643
Molecular FormulaC24H23F2NO2
Molecular Weight395.45 g/mol
Exact Mass395.17
IUPAC Name3-[[3-(4-tert-butylphenyl)phenyl]methoxy]-2,6-difluorobenzamide
SMILESCC(C)(C)c1ccc(-c2cccc(COc3ccc(F)c(C(N)=O)c3F)c2)cc1
InChIInChI=1S/C24H23F2NO2/c1-24(2,3)18-9-7-16(8-10-18)17-6-4-5-15(13-17)14-29-20-12-11-19(25)21(22(20)26)23(27)28/h4-13H,14H2,1-3H3,(H2,27,28)
InChIKeyXBCMCUVILUTGMC-UHFFFAOYSA-N
XLogP5.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.45
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-tert-butylphenyl)phenyl]methoxy]-2,6-difluorobenzamide?
The IUPAC name of 3-[[3-(4-tert-butylphenyl)phenyl]methoxy]-2,6-difluorobenzamide (CID 90153643) is 3-[[3-(4-tert-butylphenyl)phenyl]methoxy]-2,6-difluorobenzamide.
What is the SMILES notation for 3-[[3-(4-tert-butylphenyl)phenyl]methoxy]-2,6-difluorobenzamide?
The canonical SMILES for 3-[[3-(4-tert-butylphenyl)phenyl]methoxy]-2,6-difluorobenzamide is CC(C)(C)c1ccc(-c2cccc(COc3ccc(F)c(C(N)=O)c3F)c2)cc1.
What is the InChIKey of 3-[[3-(4-tert-butylphenyl)phenyl]methoxy]-2,6-difluorobenzamide?
The InChIKey is XBCMCUVILUTGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2NO2/c1-24(2,3)18-9-7-16(8-10-18)17-6-4-5-15(13-17)14-29-20-12-11-19(25)21(22(20)26)23(27)28/h4-13H,14H2,1-3H3,(H2,27,28).
What are the key properties of 3-[[3-(4-tert-butylphenyl)phenyl]methoxy]-2,6-difluorobenzamide?
3-[[3-(4-tert-butylphenyl)phenyl]methoxy]-2,6-difluorobenzamide has a molecular weight of 395.45 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-tert-butylphenyl)phenyl]methoxy]-2,6-difluorobenzamide is sourced from PubChem (CID 90153643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).