4-[4-(3-hydroxyphenyl)but-3-enoxy]-2-(trifluoromethyl)benzonitrile

C18H14F3NO2 — CID 69110944

IUPAC4-[4-(3-hydroxyphenyl)but-3-enoxy]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCCC=Cc2cccc(O)c2)cc1C(F)(F)F
InChIInChI=1S/C18H14F3NO2/c19-18(20,21)17-11-16(8-7-14(17)12-22)24-9-2-1-4-13-5-3-6-15(23)10-13/h1,3-8,10-11,23H,2,9H2
InChIKeyWWTIULVXLDISIG-UHFFFAOYSA-N
MW333.31 g/mol
LogP4.76
Rot. Bonds5

About 4-[4-(3-hydroxyphenyl)but-3-enoxy]-2-(trifluoromethyl)benzonitrile

4-[4-(3-hydroxyphenyl)but-3-enoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 69110944) has the molecular formula C18H14F3NO2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 4-[4-(3-hydroxyphenyl)but-3-enoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(3-hydroxyphenyl)but-3-enoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID69110944
Molecular FormulaC18H14F3NO2
Molecular Weight333.31 g/mol
Exact Mass333.10
IUPAC Name4-[4-(3-hydroxyphenyl)but-3-enoxy]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCCC=Cc2cccc(O)c2)cc1C(F)(F)F
InChIInChI=1S/C18H14F3NO2/c19-18(20,21)17-11-16(8-7-14(17)12-22)24-9-2-1-4-13-5-3-6-15(23)10-13/h1,3-8,10-11,23H,2,9H2
InChIKeyWWTIULVXLDISIG-UHFFFAOYSA-N
XLogP4.76
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106
4-(2-hydroxyethoxy)-2-(trifluoromethyl)benzonitrile
CID 43138569
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
CID 11517854
4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile
CID 82788933
4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile
CID 54936581
4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile
CID 61102092
4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile
CID 11448692
4-[4-(6-methyl-2-pyridinyl)butoxy]-2-(trifluoromethyl)benzonitrile
CID 69111003
4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)benzonitrile
CID 61104600
tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491341
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile
CID 11662506
4-(4-formylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 51051320

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hydroxyphenyl)but-3-enoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(3-hydroxyphenyl)but-3-enoxy]-2-(trifluoromethyl)benzonitrile (CID 69110944) is 4-[4-(3-hydroxyphenyl)but-3-enoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(3-hydroxyphenyl)but-3-enoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(3-hydroxyphenyl)but-3-enoxy]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(OCCC=Cc2cccc(O)c2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-(3-hydroxyphenyl)but-3-enoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is WWTIULVXLDISIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO2/c19-18(20,21)17-11-16(8-7-14(17)12-22)24-9-2-1-4-13-5-3-6-15(23)10-13/h1,3-8,10-11,23H,2,9H2.
What are the key properties of 4-[4-(3-hydroxyphenyl)but-3-enoxy]-2-(trifluoromethyl)benzonitrile?
4-[4-(3-hydroxyphenyl)but-3-enoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 333.31 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hydroxyphenyl)but-3-enoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 69110944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).