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

C24H31FO — CID 21247850

IUPAC5-[4-(4-fluorophenyl)phenyl]-2-heptyloxane
SMILESCCCCCCCC1CCC(c2ccc(-c3ccc(F)cc3)cc2)CO1
InChIInChI=1S/C24H31FO/c1-2-3-4-5-6-7-24-17-14-22(18-26-24)21-10-8-19(9-11-21)20-12-15-23(25)16-13-20/h8-13,15-16,22,24H,2-7,14,17-18H2,1H3
InChIKeyVXIDGLPAVCEJRT-UHFFFAOYSA-N
MW354.51 g/mol
LogP7.12
Rot. Bonds8

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

5-[4-(4-fluorophenyl)phenyl]-2-heptyloxane (PubChem CID 21247850) has the molecular formula C24H31FO and a molecular weight of 354.51 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)phenyl]-2-heptyloxane.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)phenyl]-2-heptyloxane
PubChem CID21247850
Molecular FormulaC24H31FO
Molecular Weight354.51 g/mol
Exact Mass354.24
IUPAC Name5-[4-(4-fluorophenyl)phenyl]-2-heptyloxane
SMILESCCCCCCCC1CCC(c2ccc(-c3ccc(F)cc3)cc2)CO1
InChIInChI=1S/C24H31FO/c1-2-3-4-5-6-7-24-17-14-22(18-26-24)21-10-8-19(9-11-21)20-12-15-23(25)16-13-20/h8-13,15-16,22,24H,2-7,14,17-18H2,1H3
InChIKeyVXIDGLPAVCEJRT-UHFFFAOYSA-N
XLogP7.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.51
LogP ≤ 57.12
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-heptyloxane?
The IUPAC name of 5-[4-(4-fluorophenyl)phenyl]-2-heptyloxane (CID 21247850) is 5-[4-(4-fluorophenyl)phenyl]-2-heptyloxane.
What is the SMILES notation for 5-[4-(4-fluorophenyl)phenyl]-2-heptyloxane?
The canonical SMILES for 5-[4-(4-fluorophenyl)phenyl]-2-heptyloxane is CCCCCCCC1CCC(c2ccc(-c3ccc(F)cc3)cc2)CO1.
What is the InChIKey of 5-[4-(4-fluorophenyl)phenyl]-2-heptyloxane?
The InChIKey is VXIDGLPAVCEJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FO/c1-2-3-4-5-6-7-24-17-14-22(18-26-24)21-10-8-19(9-11-21)20-12-15-23(25)16-13-20/h8-13,15-16,22,24H,2-7,14,17-18H2,1H3.
What are the key properties of 5-[4-(4-fluorophenyl)phenyl]-2-heptyloxane?
5-[4-(4-fluorophenyl)phenyl]-2-heptyloxane has a molecular weight of 354.51 g/mol, XLogP of 7.12, 8 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-heptyloxane is sourced from PubChem (CID 21247850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).