2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene

C29H35FO — CID 101490841

IUPAC2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)cc1F
InChIInChI=1S/C29H35FO/c1-3-5-7-9-21-31-29-20-19-27(22-28(29)30)26-17-15-25(16-18-26)24-13-11-23(12-14-24)10-8-6-4-2/h11-20,22H,3-10,21H2,1-2H3
InChIKeyGLVOVAPOZYXKJL-UHFFFAOYSA-N
MW418.60 g/mol
LogP8.85
Rot. Bonds12

About 2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene

2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene (PubChem CID 101490841) has the molecular formula C29H35FO and a molecular weight of 418.60 g/mol. Its IUPAC name is 2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
PubChem CID101490841
Molecular FormulaC29H35FO
Molecular Weight418.60 g/mol
Exact Mass418.27
IUPAC Name2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)cc1F
InChIInChI=1S/C29H35FO/c1-3-5-7-9-21-31-29-20-19-27(22-28(29)30)26-17-15-25(16-18-26)24-13-11-23(12-14-24)10-8-6-4-2/h11-20,22H,3-10,21H2,1-2H3
InChIKeyGLVOVAPOZYXKJL-UHFFFAOYSA-N
XLogP8.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.60
LogP ≤ 58.85
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

1-dodecoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene
CID 21248151
1-decoxy-2-fluoro-4-[4-(6-methyloctyl)phenyl]benzene
CID 21248140
(2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate
CID 57225673
(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate
CID 57135080
2-(4-dodecoxy-3-fluorophenyl)-5-pentylpyridine
CID 21286203
2-(3-fluoro-4-octadecoxyphenyl)-5-octylpyridine
CID 21286212
2-(3-fluoro-4-hexoxyphenyl)-5-pentylpyrimidine
CID 21270951
1-butoxy-4-[4-(4-ethylphenyl)phenyl]-2-fluorobenzene
CID 23391143
2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436396
2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-pentoxybenzene
CID 121369867
2-fluoro-4-(3-fluoro-4-hexoxyphenyl)-1-phenylmethoxybenzene
CID 19430958
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene?
The IUPAC name of 2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene (CID 101490841) is 2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene.
What is the SMILES notation for 2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene?
The canonical SMILES for 2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene is CCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)cc1F.
What is the InChIKey of 2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene?
The InChIKey is GLVOVAPOZYXKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FO/c1-3-5-7-9-21-31-29-20-19-27(22-28(29)30)26-17-15-25(16-18-26)24-13-11-23(12-14-24)10-8-6-4-2/h11-20,22H,3-10,21H2,1-2H3.
What are the key properties of 2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene?
2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene has a molecular weight of 418.60 g/mol, XLogP of 8.85, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene is sourced from PubChem (CID 101490841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).