4-[[4-[(E)-but-2-enyl]-2-cyclohexylphenyl]-difluoromethoxy]benzonitrile

C24H25F2NO — CID 67594919

IUPAC4-[[4-[(E)-but-2-enyl]-2-cyclohexylphenyl]-difluoromethoxy]benzonitrile
SMILESC/C=C/Cc1ccc(C(F)(F)Oc2ccc(C#N)cc2)c(C2CCCCC2)c1
InChIInChI=1S/C24H25F2NO/c1-2-3-7-18-12-15-23(22(16-18)20-8-5-4-6-9-20)24(25,26)28-21-13-10-19(17-27)11-14-21/h2-3,10-16,20H,4-9H2,1H3/b3-2+
InChIKeyNUQQDFPFKNWEHT-NSCUHMNNSA-N
MW381.47 g/mol
LogP6.85
Rot. Bonds6

About 4-[[4-[(E)-but-2-enyl]-2-cyclohexylphenyl]-difluoromethoxy]benzonitrile

4-[[4-[(E)-but-2-enyl]-2-cyclohexylphenyl]-difluoromethoxy]benzonitrile (PubChem CID 67594919) has the molecular formula C24H25F2NO and a molecular weight of 381.47 g/mol. Its IUPAC name is 4-[[4-[(E)-but-2-enyl]-2-cyclohexylphenyl]-difluoromethoxy]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(E)-but-2-enyl]-2-cyclohexylphenyl]-difluoromethoxy]benzonitrile
PubChem CID67594919
Molecular FormulaC24H25F2NO
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name4-[[4-[(E)-but-2-enyl]-2-cyclohexylphenyl]-difluoromethoxy]benzonitrile
SMILESC/C=C/Cc1ccc(C(F)(F)Oc2ccc(C#N)cc2)c(C2CCCCC2)c1
InChIInChI=1S/C24H25F2NO/c1-2-3-7-18-12-15-23(22(16-18)20-8-5-4-6-9-20)24(25,26)28-21-13-10-19(17-27)11-14-21/h2-3,10-16,20H,4-9H2,1H3/b3-2+
InChIKeyNUQQDFPFKNWEHT-NSCUHMNNSA-N
XLogP6.85
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.47
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-but-2-enyl]-2-cyclohexylphenyl]-difluoromethoxy]benzonitrile?
The IUPAC name of 4-[[4-[(E)-but-2-enyl]-2-cyclohexylphenyl]-difluoromethoxy]benzonitrile (CID 67594919) is 4-[[4-[(E)-but-2-enyl]-2-cyclohexylphenyl]-difluoromethoxy]benzonitrile.
What is the SMILES notation for 4-[[4-[(E)-but-2-enyl]-2-cyclohexylphenyl]-difluoromethoxy]benzonitrile?
The canonical SMILES for 4-[[4-[(E)-but-2-enyl]-2-cyclohexylphenyl]-difluoromethoxy]benzonitrile is C/C=C/Cc1ccc(C(F)(F)Oc2ccc(C#N)cc2)c(C2CCCCC2)c1.
What is the InChIKey of 4-[[4-[(E)-but-2-enyl]-2-cyclohexylphenyl]-difluoromethoxy]benzonitrile?
The InChIKey is NUQQDFPFKNWEHT-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H25F2NO/c1-2-3-7-18-12-15-23(22(16-18)20-8-5-4-6-9-20)24(25,26)28-21-13-10-19(17-27)11-14-21/h2-3,10-16,20H,4-9H2,1H3/b3-2+.
What are the key properties of 4-[[4-[(E)-but-2-enyl]-2-cyclohexylphenyl]-difluoromethoxy]benzonitrile?
4-[[4-[(E)-but-2-enyl]-2-cyclohexylphenyl]-difluoromethoxy]benzonitrile has a molecular weight of 381.47 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-but-2-enyl]-2-cyclohexylphenyl]-difluoromethoxy]benzonitrile is sourced from PubChem (CID 67594919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).