4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methylphenyl)benzonitrile

C23H14F3NO — CID 145059634

IUPAC4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methylphenyl)benzonitrile
SMILESCc1ccc(-c2cc(C#N)ccc2C#Cc2ccc(O)cc2C(F)(F)F)cc1
InChIInChI=1S/C23H14F3NO/c1-15-2-5-17(6-3-15)21-12-16(14-27)4-7-18(21)8-9-19-10-11-20(28)13-22(19)23(24,25)26/h2-7,10-13,28H,1H3
InChIKeyUSOORMIJFGQZAG-UHFFFAOYSA-N
MW377.37 g/mol
LogP5.66
Rot. Bonds1

About 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methylphenyl)benzonitrile

4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methylphenyl)benzonitrile (PubChem CID 145059634) has the molecular formula C23H14F3NO and a molecular weight of 377.37 g/mol. Its IUPAC name is 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methylphenyl)benzonitrile.

Molecular Properties

Compound Name4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methylphenyl)benzonitrile
PubChem CID145059634
Molecular FormulaC23H14F3NO
Molecular Weight377.37 g/mol
Exact Mass377.10
IUPAC Name4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methylphenyl)benzonitrile
SMILESCc1ccc(-c2cc(C#N)ccc2C#Cc2ccc(O)cc2C(F)(F)F)cc1
InChIInChI=1S/C23H14F3NO/c1-15-2-5-17(6-3-15)21-12-16(14-27)4-7-18(21)8-9-19-10-11-20(28)13-22(19)23(24,25)26/h2-7,10-13,28H,1H3
InChIKeyUSOORMIJFGQZAG-UHFFFAOYSA-N
XLogP5.66
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.37
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methylphenyl)benzonitrile?
The IUPAC name of 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methylphenyl)benzonitrile (CID 145059634) is 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methylphenyl)benzonitrile.
What is the SMILES notation for 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methylphenyl)benzonitrile?
The canonical SMILES for 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methylphenyl)benzonitrile is Cc1ccc(-c2cc(C#N)ccc2C#Cc2ccc(O)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methylphenyl)benzonitrile?
The InChIKey is USOORMIJFGQZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3NO/c1-15-2-5-17(6-3-15)21-12-16(14-27)4-7-18(21)8-9-19-10-11-20(28)13-22(19)23(24,25)26/h2-7,10-13,28H,1H3.
What are the key properties of 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methylphenyl)benzonitrile?
4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methylphenyl)benzonitrile has a molecular weight of 377.37 g/mol, XLogP of 5.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-(4-methylphenyl)benzonitrile is sourced from PubChem (CID 145059634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).