4-[[2-fluoro-4-[9-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]nonyl]phenoxy]methyl]benzonitrile

C36H36F3NO2 — CID 90051551

IUPAC4-[[2-fluoro-4-[9-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]nonyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(CCCCCCCCCc3ccc(OCc4ccc(F)cc4)c(F)c3)cc2F)cc1
InChIInChI=1S/C36H36F3NO2/c37-32-18-14-31(15-19-32)26-42-36-21-17-28(23-34(36)39)9-7-5-3-1-2-4-6-8-27-16-20-35(33(38)22-27)41-25-30-12-10-29(24-40)11-13-30/h10-23H,1-9,25-26H2
InChIKeyUMXNHGWJAPSIRQ-UHFFFAOYSA-N
MW571.68 g/mol
LogP9.65
Rot. Bonds16

About 4-[[2-fluoro-4-[9-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]nonyl]phenoxy]methyl]benzonitrile

4-[[2-fluoro-4-[9-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]nonyl]phenoxy]methyl]benzonitrile (PubChem CID 90051551) has the molecular formula C36H36F3NO2 and a molecular weight of 571.68 g/mol. Its IUPAC name is 4-[[2-fluoro-4-[9-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]nonyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-fluoro-4-[9-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]nonyl]phenoxy]methyl]benzonitrile
PubChem CID90051551
Molecular FormulaC36H36F3NO2
Molecular Weight571.68 g/mol
Exact Mass571.27
IUPAC Name4-[[2-fluoro-4-[9-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]nonyl]phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(CCCCCCCCCc3ccc(OCc4ccc(F)cc4)c(F)c3)cc2F)cc1
InChIInChI=1S/C36H36F3NO2/c37-32-18-14-31(15-19-32)26-42-36-21-17-28(23-34(36)39)9-7-5-3-1-2-4-6-8-27-16-20-35(33(38)22-27)41-25-30-12-10-29(24-40)11-13-30/h10-23H,1-9,25-26H2
InChIKeyUMXNHGWJAPSIRQ-UHFFFAOYSA-N
XLogP9.65
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(aminomethyl)-2-fluorophenoxy]methyl]benzonitrile
CID 107686277
methyl 7-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]heptanoate
CID 139937357
4-[(2-fluoro-4-formylphenoxy)methyl]benzonitrile
CID 113338138
4-[[4-(5-dodecylpyrimidin-2-yl)phenyl]methoxy]-3-fluorobenzonitrile
CID 70350199
3-fluoro-4-[[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]benzonitrile
CID 70350475
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
4-[[4-(2-aminoethyl)-2-fluorophenoxy]methyl]-3-fluorobenzonitrile
CID 107692723
4-(bromomethyl)-2-fluoro-1-[(4-fluorophenyl)methoxy]benzene
CID 107691588
4-[(2,3-difluorophenoxy)methyl]benzonitrile
CID 63036941
5-[(4-cyano-2-fluorophenoxy)methyl]-2-fluorobenzonitrile
CID 103793487
4-[4-[(4-fluorophenyl)methoxy]phenyl]benzonitrile
CID 7670853
4-[(2-fluoro-4-propanoylphenoxy)methyl]benzonitrile
CID 155087147

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-[9-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]nonyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[2-fluoro-4-[9-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]nonyl]phenoxy]methyl]benzonitrile (CID 90051551) is 4-[[2-fluoro-4-[9-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]nonyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-fluoro-4-[9-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]nonyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[2-fluoro-4-[9-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]nonyl]phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2ccc(CCCCCCCCCc3ccc(OCc4ccc(F)cc4)c(F)c3)cc2F)cc1.
What is the InChIKey of 4-[[2-fluoro-4-[9-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]nonyl]phenoxy]methyl]benzonitrile?
The InChIKey is UMXNHGWJAPSIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3NO2/c37-32-18-14-31(15-19-32)26-42-36-21-17-28(23-34(36)39)9-7-5-3-1-2-4-6-8-27-16-20-35(33(38)22-27)41-25-30-12-10-29(24-40)11-13-30/h10-23H,1-9,25-26H2.
What are the key properties of 4-[[2-fluoro-4-[9-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]nonyl]phenoxy]methyl]benzonitrile?
4-[[2-fluoro-4-[9-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]nonyl]phenoxy]methyl]benzonitrile has a molecular weight of 571.68 g/mol, XLogP of 9.65, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-[9-[3-fluoro-4-[(4-fluorophenyl)methoxy]phenyl]nonyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 90051551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).