2-fluoro-4-[9-[3-fluoro-4-[4-(4-fluorophenyl)-3-methylphenyl]phenoxy]nonoxy]-1-[4-(4-fluorophenyl)-3-methylphenyl]benzene

C47H44F4O2 — CID 118260681

IUPAC2-fluoro-4-[9-[3-fluoro-4-[4-(4-fluorophenyl)-3-methylphenyl]phenoxy]nonoxy]-1-[4-(4-fluorophenyl)-3-methylphenyl]benzene
SMILESCc1cc(-c2ccc(OCCCCCCCCCOc3ccc(-c4ccc(-c5ccc(F)cc5)c(C)c4)c(F)c3)cc2F)ccc1-c1ccc(F)cc1
InChIInChI=1S/C47H44F4O2/c1-32-28-36(14-22-42(32)34-10-16-38(48)17-11-34)44-24-20-40(30-46(44)50)52-26-8-6-4-3-5-7-9-27-53-41-21-25-45(47(51)31-41)37-15-23-43(33(2)29-37)35-12-18-39(49)19-13-35/h10-25,28-31H,3-9,26-27H2,1-2H3
InChIKeyDZOFWHZZUURLAH-UHFFFAOYSA-N
MW716.86 g/mol
LogP13.72
Rot. Bonds16

About 2-fluoro-4-[9-[3-fluoro-4-[4-(4-fluorophenyl)-3-methylphenyl]phenoxy]nonoxy]-1-[4-(4-fluorophenyl)-3-methylphenyl]benzene

2-fluoro-4-[9-[3-fluoro-4-[4-(4-fluorophenyl)-3-methylphenyl]phenoxy]nonoxy]-1-[4-(4-fluorophenyl)-3-methylphenyl]benzene (PubChem CID 118260681) has the molecular formula C47H44F4O2 and a molecular weight of 716.86 g/mol. Its IUPAC name is 2-fluoro-4-[9-[3-fluoro-4-[4-(4-fluorophenyl)-3-methylphenyl]phenoxy]nonoxy]-1-[4-(4-fluorophenyl)-3-methylphenyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-[9-[3-fluoro-4-[4-(4-fluorophenyl)-3-methylphenyl]phenoxy]nonoxy]-1-[4-(4-fluorophenyl)-3-methylphenyl]benzene
PubChem CID118260681
Molecular FormulaC47H44F4O2
Molecular Weight716.86 g/mol
Exact Mass716.33
IUPAC Name2-fluoro-4-[9-[3-fluoro-4-[4-(4-fluorophenyl)-3-methylphenyl]phenoxy]nonoxy]-1-[4-(4-fluorophenyl)-3-methylphenyl]benzene
SMILESCc1cc(-c2ccc(OCCCCCCCCCOc3ccc(-c4ccc(-c5ccc(F)cc5)c(C)c4)c(F)c3)cc2F)ccc1-c1ccc(F)cc1
InChIInChI=1S/C47H44F4O2/c1-32-28-36(14-22-42(32)34-10-16-38(48)17-11-34)44-24-20-40(30-46(44)50)52-26-8-6-4-3-5-7-9-27-53-41-21-25-45(47(51)31-41)37-15-23-43(33(2)29-37)35-12-18-39(49)19-13-35/h10-25,28-31H,3-9,26-27H2,1-2H3
InChIKeyDZOFWHZZUURLAH-UHFFFAOYSA-N
XLogP13.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.86
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[11-[3-fluoro-4-(4-fluorophenyl)phenoxy]-6-methylundecoxy]-1-(4-fluorophenyl)benzene
CID 122542657
2-[4-(4-fluorophenyl)-3-methylphenoxy]ethanamine
CID 163407569
1,9-bis[3-fluoro-4-(4-fluorophenyl)phenoxy]nonan-5-ol
CID 122542539
4-[4-[4-[[4-[4-(4-cyanophenyl)-3-methylphenyl]-3-fluorophenoxy]methoxy]-2-fluorophenyl]-2-methylphenyl]benzonitrile
CID 118260658
1,2,3-trifluoro-5-[2-fluoro-4-[9-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene
CID 59583290
4-[4-[8-[4-(4-cyanophenyl)-3-fluorophenoxy]octyl]-2-fluorophenyl]benzonitrile;2-fluoro-4-[4-[3-fluoro-4-(4-fluorophenyl)phenoxy]butyl]-1-(4-fluorophenyl)benzene;2-fluoro-4-[6-[3-fluoro-4-(4-fluorophenyl)phenoxy]hexyl]-1-(4-fluorophenyl)benzene
CID 159057250
2-fluoro-1-(4-fluorophenyl)-4-methoxybenzene
CID 46312221
2-fluoro-4-pentoxy-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 67797398
2-fluoro-4-[[3-fluoro-4-(4-methylphenyl)phenoxy]methoxy]-1-(4-methylphenyl)benzene;2-fluoro-1-(4-methylphenyl)-4-[[4-(4-methylphenyl)phenoxy]methoxy]benzene;1-methyl-4-[4-[[4-(4-methylphenyl)phenoxy]methoxy]phenyl]benzene
CID 162217694
4-(6-chlorohexoxy)-2-methyl-1-phenylbenzene
CID 21281407
2-fluoro-4-[4-[[4-[3-fluoro-4-(4-fluorophenyl)phenyl]-2-methylphenoxy]methoxy]-3-methylphenyl]-1-(4-fluorophenyl)benzene
CID 118260655
3-fluoro-4-(4-octoxyphenyl)phenol
CID 19430943

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[9-[3-fluoro-4-[4-(4-fluorophenyl)-3-methylphenyl]phenoxy]nonoxy]-1-[4-(4-fluorophenyl)-3-methylphenyl]benzene?
The IUPAC name of 2-fluoro-4-[9-[3-fluoro-4-[4-(4-fluorophenyl)-3-methylphenyl]phenoxy]nonoxy]-1-[4-(4-fluorophenyl)-3-methylphenyl]benzene (CID 118260681) is 2-fluoro-4-[9-[3-fluoro-4-[4-(4-fluorophenyl)-3-methylphenyl]phenoxy]nonoxy]-1-[4-(4-fluorophenyl)-3-methylphenyl]benzene.
What is the SMILES notation for 2-fluoro-4-[9-[3-fluoro-4-[4-(4-fluorophenyl)-3-methylphenyl]phenoxy]nonoxy]-1-[4-(4-fluorophenyl)-3-methylphenyl]benzene?
The canonical SMILES for 2-fluoro-4-[9-[3-fluoro-4-[4-(4-fluorophenyl)-3-methylphenyl]phenoxy]nonoxy]-1-[4-(4-fluorophenyl)-3-methylphenyl]benzene is Cc1cc(-c2ccc(OCCCCCCCCCOc3ccc(-c4ccc(-c5ccc(F)cc5)c(C)c4)c(F)c3)cc2F)ccc1-c1ccc(F)cc1.
What is the InChIKey of 2-fluoro-4-[9-[3-fluoro-4-[4-(4-fluorophenyl)-3-methylphenyl]phenoxy]nonoxy]-1-[4-(4-fluorophenyl)-3-methylphenyl]benzene?
The InChIKey is DZOFWHZZUURLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44F4O2/c1-32-28-36(14-22-42(32)34-10-16-38(48)17-11-34)44-24-20-40(30-46(44)50)52-26-8-6-4-3-5-7-9-27-53-41-21-25-45(47(51)31-41)37-15-23-43(33(2)29-37)35-12-18-39(49)19-13-35/h10-25,28-31H,3-9,26-27H2,1-2H3.
What are the key properties of 2-fluoro-4-[9-[3-fluoro-4-[4-(4-fluorophenyl)-3-methylphenyl]phenoxy]nonoxy]-1-[4-(4-fluorophenyl)-3-methylphenyl]benzene?
2-fluoro-4-[9-[3-fluoro-4-[4-(4-fluorophenyl)-3-methylphenyl]phenoxy]nonoxy]-1-[4-(4-fluorophenyl)-3-methylphenyl]benzene has a molecular weight of 716.86 g/mol, XLogP of 13.72, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[9-[3-fluoro-4-[4-(4-fluorophenyl)-3-methylphenyl]phenoxy]nonoxy]-1-[4-(4-fluorophenyl)-3-methylphenyl]benzene is sourced from PubChem (CID 118260681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).