5-[4-(4-fluorophenyl)phenyl]-2-pentyloxane

C22H27FO — CID 21247718

IUPAC5-[4-(4-fluorophenyl)phenyl]-2-pentyloxane
SMILESCCCCCC1CCC(c2ccc(-c3ccc(F)cc3)cc2)CO1
InChIInChI=1S/C22H27FO/c1-2-3-4-5-22-15-12-20(16-24-22)19-8-6-17(7-9-19)18-10-13-21(23)14-11-18/h6-11,13-14,20,22H,2-5,12,15-16H2,1H3
InChIKeyQRLPLOPONDNJBA-UHFFFAOYSA-N
MW326.46 g/mol
LogP6.34
Rot. Bonds6

About 5-[4-(4-fluorophenyl)phenyl]-2-pentyloxane

5-[4-(4-fluorophenyl)phenyl]-2-pentyloxane (PubChem CID 21247718) has the molecular formula C22H27FO and a molecular weight of 326.46 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)phenyl]-2-pentyloxane.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)phenyl]-2-pentyloxane
PubChem CID21247718
Molecular FormulaC22H27FO
Molecular Weight326.46 g/mol
Exact Mass326.20
IUPAC Name5-[4-(4-fluorophenyl)phenyl]-2-pentyloxane
SMILESCCCCCC1CCC(c2ccc(-c3ccc(F)cc3)cc2)CO1
InChIInChI=1S/C22H27FO/c1-2-3-4-5-22-15-12-20(16-24-22)19-8-6-17(7-9-19)18-10-13-21(23)14-11-18/h6-11,13-14,20,22H,2-5,12,15-16H2,1H3
InChIKeyQRLPLOPONDNJBA-UHFFFAOYSA-N
XLogP6.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.46
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)phenyl]-2-pentyloxane?
The IUPAC name of 5-[4-(4-fluorophenyl)phenyl]-2-pentyloxane (CID 21247718) is 5-[4-(4-fluorophenyl)phenyl]-2-pentyloxane.
What is the SMILES notation for 5-[4-(4-fluorophenyl)phenyl]-2-pentyloxane?
The canonical SMILES for 5-[4-(4-fluorophenyl)phenyl]-2-pentyloxane is CCCCCC1CCC(c2ccc(-c3ccc(F)cc3)cc2)CO1.
What is the InChIKey of 5-[4-(4-fluorophenyl)phenyl]-2-pentyloxane?
The InChIKey is QRLPLOPONDNJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO/c1-2-3-4-5-22-15-12-20(16-24-22)19-8-6-17(7-9-19)18-10-13-21(23)14-11-18/h6-11,13-14,20,22H,2-5,12,15-16H2,1H3.
What are the key properties of 5-[4-(4-fluorophenyl)phenyl]-2-pentyloxane?
5-[4-(4-fluorophenyl)phenyl]-2-pentyloxane has a molecular weight of 326.46 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenyl)phenyl]-2-pentyloxane is sourced from PubChem (CID 21247718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).