2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile

C25H21NO — CID 157139484

IUPAC2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile
SMILESC#Cc1ccc(Oc2ccc(C(C)(C)c3ccc(C)cc3)cc2)cc1C#N
InChIInChI=1S/C25H21NO/c1-5-19-8-13-24(16-20(19)17-26)27-23-14-11-22(12-15-23)25(3,4)21-9-6-18(2)7-10-21/h1,6-16H,2-4H3
InChIKeyZVOMKYYRLLGGGP-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.97
Rot. Bonds4

About 2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile

2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile (PubChem CID 157139484) has the molecular formula C25H21NO and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile
PubChem CID157139484
Molecular FormulaC25H21NO
Molecular Weight351.45 g/mol
Exact Mass351.16
IUPAC Name2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile
SMILESC#Cc1ccc(Oc2ccc(C(C)(C)c3ccc(C)cc3)cc2)cc1C#N
InChIInChI=1S/C25H21NO/c1-5-19-8-13-24(16-20(19)17-26)27-23-14-11-22(12-15-23)25(3,4)21-9-6-18(2)7-10-21/h1,6-16H,2-4H3
InChIKeyZVOMKYYRLLGGGP-UHFFFAOYSA-N
XLogP5.97
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-tert-butylphenoxy)benzene-1,2-dicarbonitrile;2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile;(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methanone
CID 157139483
4-[4-[1,1-bis[4-(3,4-dicyanophenoxy)phenyl]ethyl]phenoxy]benzene-1,2-dicarbonitrile
CID 102106236
1,3,5-tris[4-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenoxy]benzene
CID 102304470
4-[4-[1-[4-(3-cyano-4-isocyanophenoxy)phenyl]-1-[4-[2-[4-(3-cyano-4-isocyanophenoxy)phenyl]propan-2-yl]phenyl]ethyl]phenoxy]-2-isocyanobenzonitrile
CID 153426957
2-ethynyl-5-methoxybenzonitrile
CID 166529929
4-(4-methylphenoxy)-2-(trifluoromethyl)benzonitrile
CID 43138559
4-[2-amino-4-[2-[3-amino-4-(3,4-dicyanophenoxy)phenyl]propan-2-yl]phenoxy]benzene-1,2-dicarbonitrile
CID 166451827
4-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzenethiol
CID 142069246
1-(4-methylphenoxy)-4-[4-[4-[2-[3-[2-(4-methylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]phenoxy]benzene
CID 159990763
2-isocyano-5-(4-methylphenoxy)benzonitrile
CID 165007641
4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 71363047
1-methyl-4-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenoxy]benzene
CID 163745611

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile?
The IUPAC name of 2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile (CID 157139484) is 2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile.
What is the SMILES notation for 2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile?
The canonical SMILES for 2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile is C#Cc1ccc(Oc2ccc(C(C)(C)c3ccc(C)cc3)cc2)cc1C#N.
What is the InChIKey of 2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile?
The InChIKey is ZVOMKYYRLLGGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO/c1-5-19-8-13-24(16-20(19)17-26)27-23-14-11-22(12-15-23)25(3,4)21-9-6-18(2)7-10-21/h1,6-16H,2-4H3.
What are the key properties of 2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile?
2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile has a molecular weight of 351.45 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]benzonitrile is sourced from PubChem (CID 157139484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).