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

C23H28F2O — CID 21337865

IUPAC5-[2-(2,3-difluoro-4-methylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]oxane
SMILESCc1ccc(CCC2CCC(CCc3ccc(C)c(F)c3F)CO2)cc1
InChIInChI=1S/C23H28F2O/c1-16-3-6-18(7-4-16)9-13-21-14-10-19(15-26-21)8-12-20-11-5-17(2)22(24)23(20)25/h3-7,11,19,21H,8-10,12-15H2,1-2H3
InChIKeyWUJCUGMHDPVNRX-UHFFFAOYSA-N
MW358.47 g/mol
LogP5.94
Rot. Bonds6

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

5-[2-(2,3-difluoro-4-methylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]oxane (PubChem CID 21337865) has the molecular formula C23H28F2O and a molecular weight of 358.47 g/mol. Its IUPAC name is 5-[2-(2,3-difluoro-4-methylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]oxane.

Molecular Properties

Compound Name5-[2-(2,3-difluoro-4-methylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]oxane
PubChem CID21337865
Molecular FormulaC23H28F2O
Molecular Weight358.47 g/mol
Exact Mass358.21
IUPAC Name5-[2-(2,3-difluoro-4-methylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]oxane
SMILESCc1ccc(CCC2CCC(CCc3ccc(C)c(F)c3F)CO2)cc1
InChIInChI=1S/C23H28F2O/c1-16-3-6-18(7-4-16)9-13-21-14-10-19(15-26-21)8-12-20-11-5-17(2)22(24)23(20)25/h3-7,11,19,21H,8-10,12-15H2,1-2H3
InChIKeyWUJCUGMHDPVNRX-UHFFFAOYSA-N
XLogP5.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.47
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-difluoro-4-methylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]oxane?
The IUPAC name of 5-[2-(2,3-difluoro-4-methylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]oxane (CID 21337865) is 5-[2-(2,3-difluoro-4-methylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]oxane.
What is the SMILES notation for 5-[2-(2,3-difluoro-4-methylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]oxane?
The canonical SMILES for 5-[2-(2,3-difluoro-4-methylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]oxane is Cc1ccc(CCC2CCC(CCc3ccc(C)c(F)c3F)CO2)cc1.
What is the InChIKey of 5-[2-(2,3-difluoro-4-methylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]oxane?
The InChIKey is WUJCUGMHDPVNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2O/c1-16-3-6-18(7-4-16)9-13-21-14-10-19(15-26-21)8-12-20-11-5-17(2)22(24)23(20)25/h3-7,11,19,21H,8-10,12-15H2,1-2H3.
What are the key properties of 5-[2-(2,3-difluoro-4-methylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]oxane?
5-[2-(2,3-difluoro-4-methylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]oxane has a molecular weight of 358.47 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,3-difluoro-4-methylphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]oxane is sourced from PubChem (CID 21337865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).