1-[2-(2-phenylethynyl)phenyl]but-2-ynyl 2,2-dimethylpropanoate

C23H22O2 — CID 102467528

IUPAC1-[2-(2-phenylethynyl)phenyl]but-2-ynyl 2,2-dimethylpropanoate
SMILESCC#CC(OC(=O)C(C)(C)C)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C23H22O2/c1-5-11-21(25-22(24)23(2,3)4)20-15-10-9-14-19(20)17-16-18-12-7-6-8-13-18/h6-10,12-15,21H,1-4H3
InChIKeyZLOFXFBVLOOUMV-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.74
Rot. Bonds2

About 1-[2-(2-phenylethynyl)phenyl]but-2-ynyl 2,2-dimethylpropanoate

1-[2-(2-phenylethynyl)phenyl]but-2-ynyl 2,2-dimethylpropanoate (PubChem CID 102467528) has the molecular formula C23H22O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[2-(2-phenylethynyl)phenyl]but-2-ynyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-[2-(2-phenylethynyl)phenyl]but-2-ynyl 2,2-dimethylpropanoate
PubChem CID102467528
Molecular FormulaC23H22O2
Molecular Weight330.43 g/mol
Exact Mass330.16
IUPAC Name1-[2-(2-phenylethynyl)phenyl]but-2-ynyl 2,2-dimethylpropanoate
SMILESCC#CC(OC(=O)C(C)(C)C)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C23H22O2/c1-5-11-21(25-22(24)23(2,3)4)20-15-10-9-14-19(20)17-16-18-12-7-6-8-13-18/h6-10,12-15,21H,1-4H3
InChIKeyZLOFXFBVLOOUMV-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.74
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

1-(1-methoxybut-2-ynyl)-2-(2-phenylethynyl)benzene
CID 121358913
1-(2-ethynylphenyl)hept-2-ynyl 2,2-dimethylpropanoate
CID 102467530
[1-(2-cyanophenyl)-3-phenylprop-2-ynyl] methyl carbonate
CID 154719623
[1-(2-benzylphenyl)-3-(2,3-difluorophenyl)prop-2-ynyl] 2,2-dimethylpropanoate
CID 102101578
tert-butyl-dimethyl-[1-[2-(2-phenylethynyl)phenyl]-5-trimethylsilylpenta-2,4-diynoxy]silane
CID 15401586
1-[3-methoxy-3-[2-(2-phenylethynyl)phenyl]prop-1-ynyl]-4-(trifluoromethyl)benzene
CID 121348435
1-methoxy-4-[2-[2-(1-methoxy-3-phenylprop-2-ynyl)phenyl]ethynyl]benzene
CID 121348422
[2-[2-(2,2-dimethylpropanoyloxy)-3,5-bis(2-phenylethynyl)phenyl]-4,6-bis(2-phenylethynyl)phenyl] 2,2-dimethylpropanoate
CID 15324880
2-[2-(2-phenylethynyl)phenyl]propan-2-ol
CID 168864374
tert-butyl 2-(2-phenylethynyl)benzoate
CID 11334935
1-(2-acetylphenyl)but-2-ynyl acetate
CID 102041122
(4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate
CID 11345245

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-phenylethynyl)phenyl]but-2-ynyl 2,2-dimethylpropanoate?
The IUPAC name of 1-[2-(2-phenylethynyl)phenyl]but-2-ynyl 2,2-dimethylpropanoate (CID 102467528) is 1-[2-(2-phenylethynyl)phenyl]but-2-ynyl 2,2-dimethylpropanoate.
What is the SMILES notation for 1-[2-(2-phenylethynyl)phenyl]but-2-ynyl 2,2-dimethylpropanoate?
The canonical SMILES for 1-[2-(2-phenylethynyl)phenyl]but-2-ynyl 2,2-dimethylpropanoate is CC#CC(OC(=O)C(C)(C)C)c1ccccc1C#Cc1ccccc1.
What is the InChIKey of 1-[2-(2-phenylethynyl)phenyl]but-2-ynyl 2,2-dimethylpropanoate?
The InChIKey is ZLOFXFBVLOOUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O2/c1-5-11-21(25-22(24)23(2,3)4)20-15-10-9-14-19(20)17-16-18-12-7-6-8-13-18/h6-10,12-15,21H,1-4H3.
What are the key properties of 1-[2-(2-phenylethynyl)phenyl]but-2-ynyl 2,2-dimethylpropanoate?
1-[2-(2-phenylethynyl)phenyl]but-2-ynyl 2,2-dimethylpropanoate has a molecular weight of 330.43 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-phenylethynyl)phenyl]but-2-ynyl 2,2-dimethylpropanoate is sourced from PubChem (CID 102467528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).