2-butyl-5-[4-(4-fluorophenyl)phenyl]oxane

C21H25FO — CID 21247757

IUPAC2-butyl-5-[4-(4-fluorophenyl)phenyl]oxane
SMILESCCCCC1CCC(c2ccc(-c3ccc(F)cc3)cc2)CO1
InChIInChI=1S/C21H25FO/c1-2-3-4-21-14-11-19(15-23-21)18-7-5-16(6-8-18)17-9-12-20(22)13-10-17/h5-10,12-13,19,21H,2-4,11,14-15H2,1H3
InChIKeyDJOVTARGFCXTEJ-UHFFFAOYSA-N
MW312.43 g/mol
LogP5.95
Rot. Bonds5

About 2-butyl-5-[4-(4-fluorophenyl)phenyl]oxane

2-butyl-5-[4-(4-fluorophenyl)phenyl]oxane (PubChem CID 21247757) has the molecular formula C21H25FO and a molecular weight of 312.43 g/mol. Its IUPAC name is 2-butyl-5-[4-(4-fluorophenyl)phenyl]oxane.

Molecular Properties

Compound Name2-butyl-5-[4-(4-fluorophenyl)phenyl]oxane
PubChem CID21247757
Molecular FormulaC21H25FO
Molecular Weight312.43 g/mol
Exact Mass312.19
IUPAC Name2-butyl-5-[4-(4-fluorophenyl)phenyl]oxane
SMILESCCCCC1CCC(c2ccc(-c3ccc(F)cc3)cc2)CO1
InChIInChI=1S/C21H25FO/c1-2-3-4-21-14-11-19(15-23-21)18-7-5-16(6-8-18)17-9-12-20(22)13-10-17/h5-10,12-13,19,21H,2-4,11,14-15H2,1H3
InChIKeyDJOVTARGFCXTEJ-UHFFFAOYSA-N
XLogP5.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.43
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[4-(4-fluorophenyl)phenyl]oxane?
The IUPAC name of 2-butyl-5-[4-(4-fluorophenyl)phenyl]oxane (CID 21247757) is 2-butyl-5-[4-(4-fluorophenyl)phenyl]oxane.
What is the SMILES notation for 2-butyl-5-[4-(4-fluorophenyl)phenyl]oxane?
The canonical SMILES for 2-butyl-5-[4-(4-fluorophenyl)phenyl]oxane is CCCCC1CCC(c2ccc(-c3ccc(F)cc3)cc2)CO1.
What is the InChIKey of 2-butyl-5-[4-(4-fluorophenyl)phenyl]oxane?
The InChIKey is DJOVTARGFCXTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO/c1-2-3-4-21-14-11-19(15-23-21)18-7-5-16(6-8-18)17-9-12-20(22)13-10-17/h5-10,12-13,19,21H,2-4,11,14-15H2,1H3.
What are the key properties of 2-butyl-5-[4-(4-fluorophenyl)phenyl]oxane?
2-butyl-5-[4-(4-fluorophenyl)phenyl]oxane has a molecular weight of 312.43 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[4-(4-fluorophenyl)phenyl]oxane is sourced from PubChem (CID 21247757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).