3,5-difluoro-4-[2-[4-[10-(3-methylimidazol-3-ium-1-yl)decoxy]phenyl]ethynyl]benzonitrile

C29H32F2N3O+ — CID 177446070

IUPAC3,5-difluoro-4-[2-[4-[10-(3-methylimidazol-3-ium-1-yl)decoxy]phenyl]ethynyl]benzonitrile
SMILESC[n+]1ccn(CCCCCCCCCCOc2ccc(C#Cc3c(F)cc(C#N)cc3F)cc2)c1
InChIInChI=1S/C29H32F2N3O/c1-33-17-18-34(23-33)16-8-6-4-2-3-5-7-9-19-35-26-13-10-24(11-14-26)12-15-27-28(30)20-25(22-32)21-29(27)31/h10-11,13-14,17-18,20-21,23H,2-9,16,19H2,1H3/q+1
InChIKeyGKLNTBATFIDKAV-UHFFFAOYSA-N
MW476.59 g/mol
LogP6.06
Rot. Bonds12

About 3,5-difluoro-4-[2-[4-[10-(3-methylimidazol-3-ium-1-yl)decoxy]phenyl]ethynyl]benzonitrile

3,5-difluoro-4-[2-[4-[10-(3-methylimidazol-3-ium-1-yl)decoxy]phenyl]ethynyl]benzonitrile (PubChem CID 177446070) has the molecular formula C29H32F2N3O+ and a molecular weight of 476.59 g/mol. Its IUPAC name is 3,5-difluoro-4-[2-[4-[10-(3-methylimidazol-3-ium-1-yl)decoxy]phenyl]ethynyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[2-[4-[10-(3-methylimidazol-3-ium-1-yl)decoxy]phenyl]ethynyl]benzonitrile
PubChem CID177446070
Molecular FormulaC29H32F2N3O+
Molecular Weight476.59 g/mol
Exact Mass476.25
IUPAC Name3,5-difluoro-4-[2-[4-[10-(3-methylimidazol-3-ium-1-yl)decoxy]phenyl]ethynyl]benzonitrile
SMILESC[n+]1ccn(CCCCCCCCCCOc2ccc(C#Cc3c(F)cc(C#N)cc3F)cc2)c1
InChIInChI=1S/C29H32F2N3O/c1-33-17-18-34(23-33)16-8-6-4-2-3-5-7-9-19-35-26-13-10-24(11-14-26)12-15-27-28(30)20-25(22-32)21-29(27)31/h10-11,13-14,17-18,20-21,23H,2-9,16,19H2,1H3/q+1
InChIKeyGKLNTBATFIDKAV-UHFFFAOYSA-N
XLogP6.06
TPSA41.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Skf 96365
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SKF-96365 free base
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1-[3-(4-methylphenoxy)propyl]-1H-imidazole
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2-(2-Biphenyl-4-yl-ethoxy)-4-imidazol-1-ylmethyl-benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[2-[4-[10-(3-methylimidazol-3-ium-1-yl)decoxy]phenyl]ethynyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[2-[4-[10-(3-methylimidazol-3-ium-1-yl)decoxy]phenyl]ethynyl]benzonitrile (CID 177446070) is 3,5-difluoro-4-[2-[4-[10-(3-methylimidazol-3-ium-1-yl)decoxy]phenyl]ethynyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[2-[4-[10-(3-methylimidazol-3-ium-1-yl)decoxy]phenyl]ethynyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[2-[4-[10-(3-methylimidazol-3-ium-1-yl)decoxy]phenyl]ethynyl]benzonitrile is C[n+]1ccn(CCCCCCCCCCOc2ccc(C#Cc3c(F)cc(C#N)cc3F)cc2)c1.
What is the InChIKey of 3,5-difluoro-4-[2-[4-[10-(3-methylimidazol-3-ium-1-yl)decoxy]phenyl]ethynyl]benzonitrile?
The InChIKey is GKLNTBATFIDKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N3O/c1-33-17-18-34(23-33)16-8-6-4-2-3-5-7-9-19-35-26-13-10-24(11-14-26)12-15-27-28(30)20-25(22-32)21-29(27)31/h10-11,13-14,17-18,20-21,23H,2-9,16,19H2,1H3/q+1.
What are the key properties of 3,5-difluoro-4-[2-[4-[10-(3-methylimidazol-3-ium-1-yl)decoxy]phenyl]ethynyl]benzonitrile?
3,5-difluoro-4-[2-[4-[10-(3-methylimidazol-3-ium-1-yl)decoxy]phenyl]ethynyl]benzonitrile has a molecular weight of 476.59 g/mol, XLogP of 6.06, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[2-[4-[10-(3-methylimidazol-3-ium-1-yl)decoxy]phenyl]ethynyl]benzonitrile is sourced from PubChem (CID 177446070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).