5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylphenyl)ethyl]oxane

C21H24F2O — CID 21337870

IUPAC5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylphenyl)ethyl]oxane
SMILESCc1ccc(CCC2CCC(c3ccc(C)c(F)c3F)CO2)cc1
InChIInChI=1S/C21H24F2O/c1-14-3-6-16(7-4-14)8-10-18-11-9-17(13-24-18)19-12-5-15(2)20(22)21(19)23/h3-7,12,17-18H,8-11,13H2,1-2H3
InChIKeyOVRSRGQKFQIFPG-UHFFFAOYSA-N
MW330.42 g/mol
LogP5.48
Rot. Bonds4

About 5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylphenyl)ethyl]oxane

5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylphenyl)ethyl]oxane (PubChem CID 21337870) has the molecular formula C21H24F2O and a molecular weight of 330.42 g/mol. Its IUPAC name is 5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylphenyl)ethyl]oxane.

Molecular Properties

Compound Name5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylphenyl)ethyl]oxane
PubChem CID21337870
Molecular FormulaC21H24F2O
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylphenyl)ethyl]oxane
SMILESCc1ccc(CCC2CCC(c3ccc(C)c(F)c3F)CO2)cc1
InChIInChI=1S/C21H24F2O/c1-14-3-6-16(7-4-14)8-10-18-11-9-17(13-24-18)19-12-5-15(2)20(22)21(19)23/h3-7,12,17-18H,8-11,13H2,1-2H3
InChIKeyOVRSRGQKFQIFPG-UHFFFAOYSA-N
XLogP5.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.42
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylphenyl)ethyl]oxane?
The IUPAC name of 5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylphenyl)ethyl]oxane (CID 21337870) is 5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylphenyl)ethyl]oxane.
What is the SMILES notation for 5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylphenyl)ethyl]oxane?
The canonical SMILES for 5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylphenyl)ethyl]oxane is Cc1ccc(CCC2CCC(c3ccc(C)c(F)c3F)CO2)cc1.
What is the InChIKey of 5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylphenyl)ethyl]oxane?
The InChIKey is OVRSRGQKFQIFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2O/c1-14-3-6-16(7-4-14)8-10-18-11-9-17(13-24-18)19-12-5-15(2)20(22)21(19)23/h3-7,12,17-18H,8-11,13H2,1-2H3.
What are the key properties of 5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylphenyl)ethyl]oxane?
5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylphenyl)ethyl]oxane has a molecular weight of 330.42 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluoro-4-methylphenyl)-2-[2-(4-methylphenyl)ethyl]oxane is sourced from PubChem (CID 21337870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).