1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene

C21H27FO — CID 67842431

IUPAC1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
SMILESCCCCCc1ccc(-c2ccc(OCCCC)cc2)c(F)c1
InChIInChI=1S/C21H27FO/c1-3-5-7-8-17-9-14-20(21(22)16-17)18-10-12-19(13-11-18)23-15-6-4-2/h9-14,16H,3-8,15H2,1-2H3
InChIKeyZSXOBTNZPOGGNF-UHFFFAOYSA-N
MW314.44 g/mol
LogP6.40
Rot. Bonds9

About 1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene

1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene (PubChem CID 67842431) has the molecular formula C21H27FO and a molecular weight of 314.44 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
PubChem CID67842431
Molecular FormulaC21H27FO
Molecular Weight314.44 g/mol
Exact Mass314.20
IUPAC Name1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
SMILESCCCCCc1ccc(-c2ccc(OCCCC)cc2)c(F)c1
InChIInChI=1S/C21H27FO/c1-3-5-7-8-17-9-14-20(21(22)16-17)18-10-12-19(13-11-18)23-15-6-4-2/h9-14,16H,3-8,15H2,1-2H3
InChIKeyZSXOBTNZPOGGNF-UHFFFAOYSA-N
XLogP6.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.44
LogP ≤ 56.40
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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Related Compounds

4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
2-[4-(2-fluoro-4-heptoxyphenyl)phenyl]-5-pentylpyridine;2-[4-(2-fluoro-4-pentylphenyl)phenyl]-5-hexylpyridine
CID 158808358
2-(2-fluoro-4-octylphenyl)-5-(4-octoxyphenyl)pyridine
CID 19859795
2-(2-fluoro-4-hexylphenyl)-5-(4-nonoxyphenyl)pyridine
CID 19859636
1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083
2,3-difluoro-1-(4-octoxyphenyl)-4-[4-(4-octylphenyl)phenyl]benzene
CID 19108037
[4-(2-fluoro-4-propylphenyl)phenyl] (4-pentylphenyl) carbonate
CID 70483025
2-[4-(2-fluoro-4-hexoxyphenyl)phenyl]-5-pentylpyridine
CID 19859496
4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene
CID 67865378
2-[4-(2-fluoro-4-heptylphenyl)phenyl]-5-hexylpyrimidine
CID 21270896
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene?
The IUPAC name of 1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene (CID 67842431) is 1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene.
What is the SMILES notation for 1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene?
The canonical SMILES for 1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene is CCCCCc1ccc(-c2ccc(OCCCC)cc2)c(F)c1.
What is the InChIKey of 1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene?
The InChIKey is ZSXOBTNZPOGGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FO/c1-3-5-7-8-17-9-14-20(21(22)16-17)18-10-12-19(13-11-18)23-15-6-4-2/h9-14,16H,3-8,15H2,1-2H3.
What are the key properties of 1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene?
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene has a molecular weight of 314.44 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene is sourced from PubChem (CID 67842431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).