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

C23H28F2O — CID 21337875

IUPAC5-[2-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]phenyl]ethyl]-2-methyloxane
SMILESCc1ccc(CCc2ccc(CCC3CCC(C)OC3)cc2)c(F)c1F
InChIInChI=1S/C23H28F2O/c1-16-3-13-21(23(25)22(16)24)14-12-19-8-6-18(7-9-19)10-11-20-5-4-17(2)26-15-20/h3,6-9,13,17,20H,4-5,10-12,14-15H2,1-2H3
InChIKeyUAHAGDMKHCTJJJ-UHFFFAOYSA-N
MW358.47 g/mol
LogP5.81
Rot. Bonds6

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

5-[2-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]phenyl]ethyl]-2-methyloxane (PubChem CID 21337875) has the molecular formula C23H28F2O and a molecular weight of 358.47 g/mol. Its IUPAC name is 5-[2-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]phenyl]ethyl]-2-methyloxane.

Molecular Properties

Compound Name5-[2-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]phenyl]ethyl]-2-methyloxane
PubChem CID21337875
Molecular FormulaC23H28F2O
Molecular Weight358.47 g/mol
Exact Mass358.21
IUPAC Name5-[2-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]phenyl]ethyl]-2-methyloxane
SMILESCc1ccc(CCc2ccc(CCC3CCC(C)OC3)cc2)c(F)c1F
InChIInChI=1S/C23H28F2O/c1-16-3-13-21(23(25)22(16)24)14-12-19-8-6-18(7-9-19)10-11-20-5-4-17(2)26-15-20/h3,6-9,13,17,20H,4-5,10-12,14-15H2,1-2H3
InChIKeyUAHAGDMKHCTJJJ-UHFFFAOYSA-N
XLogP5.81
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 ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]phenyl]ethyl]-2-methyloxane?
The IUPAC name of 5-[2-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]phenyl]ethyl]-2-methyloxane (CID 21337875) is 5-[2-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]phenyl]ethyl]-2-methyloxane.
What is the SMILES notation for 5-[2-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]phenyl]ethyl]-2-methyloxane?
The canonical SMILES for 5-[2-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]phenyl]ethyl]-2-methyloxane is Cc1ccc(CCc2ccc(CCC3CCC(C)OC3)cc2)c(F)c1F.
What is the InChIKey of 5-[2-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]phenyl]ethyl]-2-methyloxane?
The InChIKey is UAHAGDMKHCTJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2O/c1-16-3-13-21(23(25)22(16)24)14-12-19-8-6-18(7-9-19)10-11-20-5-4-17(2)26-15-20/h3,6-9,13,17,20H,4-5,10-12,14-15H2,1-2H3.
What are the key properties of 5-[2-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]phenyl]ethyl]-2-methyloxane?
5-[2-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]phenyl]ethyl]-2-methyloxane has a molecular weight of 358.47 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-(2,3-difluoro-4-methylphenyl)ethyl]phenyl]ethyl]-2-methyloxane is sourced from PubChem (CID 21337875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).