1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene

C23H22F2O — CID 23391139

IUPAC1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
SMILESCCCCOc1ccc(-c2ccc(-c3ccc(C)cc3)cc2F)cc1F
InChIInChI=1S/C23H22F2O/c1-3-4-13-26-23-12-10-19(15-22(23)25)20-11-9-18(14-21(20)24)17-7-5-16(2)6-8-17/h5-12,14-15H,3-4,13H2,1-2H3
InChIKeySAJXGBNKTWFVKJ-UHFFFAOYSA-N
MW352.42 g/mol
LogP6.79
Rot. Bonds6

About 1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene

1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene (PubChem CID 23391139) has the molecular formula C23H22F2O and a molecular weight of 352.42 g/mol. Its IUPAC name is 1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene.

Molecular Properties

Compound Name1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
PubChem CID23391139
Molecular FormulaC23H22F2O
Molecular Weight352.42 g/mol
Exact Mass352.16
IUPAC Name1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
SMILESCCCCOc1ccc(-c2ccc(-c3ccc(C)cc3)cc2F)cc1F
InChIInChI=1S/C23H22F2O/c1-3-4-13-26-23-12-10-19(15-22(23)25)20-11-9-18(14-21(20)24)17-7-5-16(2)6-8-17/h5-12,14-15H,3-4,13H2,1-2H3
InChIKeySAJXGBNKTWFVKJ-UHFFFAOYSA-N
XLogP6.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.42
LogP ≤ 56.79
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-butoxy-4-[4-(4-ethylphenyl)phenyl]-2-fluorobenzene
CID 23391143
2-fluoro-4-(3-fluoro-4-propoxyphenyl)-1-propoxybenzene
CID 19799924
2-fluoro-1-(3-fluoro-4-tridecoxyphenyl)-4-[4-[2-(4-hept-6-enoxyphenyl)ethenyl]phenyl]benzene
CID 88591310
2-butoxy-1,3-difluoro-5-[4-(4-methylphenyl)phenyl]benzene
CID 145222957
2-fluoro-4-(2-fluorophenyl)-1-propoxybenzene
CID 174492898
2-fluoro-1-hexoxy-4-[4-(4-pentylphenyl)phenyl]benzene
CID 101490841
2-chloro-3-fluoro-1-(3-fluoro-4-hexoxyphenyl)-4-pentoxybenzene
CID 125479166
2-fluoro-1-[3-fluoro-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)benzene;methane
CID 161341950
1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-octoxyphenyl)phenyl]benzene
CID 67798957
1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-heptoxyphenyl)phenyl]benzene
CID 67799885
1-ethoxy-2,3-difluoro-4-(3-fluoro-4-propoxyphenyl)benzene
CID 118191581
2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
CID 56630470

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene?
The IUPAC name of 1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene (CID 23391139) is 1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene.
What is the SMILES notation for 1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene?
The canonical SMILES for 1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene is CCCCOc1ccc(-c2ccc(-c3ccc(C)cc3)cc2F)cc1F.
What is the InChIKey of 1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene?
The InChIKey is SAJXGBNKTWFVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2O/c1-3-4-13-26-23-12-10-19(15-22(23)25)20-11-9-18(14-21(20)24)17-7-5-16(2)6-8-17/h5-12,14-15H,3-4,13H2,1-2H3.
What are the key properties of 1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene?
1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene has a molecular weight of 352.42 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]benzene is sourced from PubChem (CID 23391139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).