methyl 4-[5-fluoro-3-phenyl-2-(2-phenylethynyl)phenyl]benzoate

C28H19FO2 — CID 102492554

IUPACmethyl 4-[5-fluoro-3-phenyl-2-(2-phenylethynyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(F)cc(-c3ccccc3)c2C#Cc2ccccc2)cc1
InChIInChI=1S/C28H19FO2/c1-31-28(30)23-15-13-22(14-16-23)27-19-24(29)18-26(21-10-6-3-7-11-21)25(27)17-12-20-8-4-2-5-9-20/h2-11,13-16,18-19H,1H3
InChIKeyIUOILBMHQSAGMU-UHFFFAOYSA-N
MW406.46 g/mol
LogP6.35
Rot. Bonds3

About methyl 4-[5-fluoro-3-phenyl-2-(2-phenylethynyl)phenyl]benzoate

methyl 4-[5-fluoro-3-phenyl-2-(2-phenylethynyl)phenyl]benzoate (PubChem CID 102492554) has the molecular formula C28H19FO2 and a molecular weight of 406.46 g/mol. Its IUPAC name is methyl 4-[5-fluoro-3-phenyl-2-(2-phenylethynyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-fluoro-3-phenyl-2-(2-phenylethynyl)phenyl]benzoate
PubChem CID102492554
Molecular FormulaC28H19FO2
Molecular Weight406.46 g/mol
Exact Mass406.14
IUPAC Namemethyl 4-[5-fluoro-3-phenyl-2-(2-phenylethynyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(F)cc(-c3ccccc3)c2C#Cc2ccccc2)cc1
InChIInChI=1S/C28H19FO2/c1-31-28(30)23-15-13-22(14-16-23)27-19-24(29)18-26(21-10-6-3-7-11-21)25(27)17-12-20-8-4-2-5-9-20/h2-11,13-16,18-19H,1H3
InChIKeyIUOILBMHQSAGMU-UHFFFAOYSA-N
XLogP6.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 56.35
H-Bond Donors ≤ 50
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 methyl 4-[5-fluoro-3-phenyl-2-(2-phenylethynyl)phenyl]benzoate?
The IUPAC name of methyl 4-[5-fluoro-3-phenyl-2-(2-phenylethynyl)phenyl]benzoate (CID 102492554) is methyl 4-[5-fluoro-3-phenyl-2-(2-phenylethynyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[5-fluoro-3-phenyl-2-(2-phenylethynyl)phenyl]benzoate?
The canonical SMILES for methyl 4-[5-fluoro-3-phenyl-2-(2-phenylethynyl)phenyl]benzoate is COC(=O)c1ccc(-c2cc(F)cc(-c3ccccc3)c2C#Cc2ccccc2)cc1.
What is the InChIKey of methyl 4-[5-fluoro-3-phenyl-2-(2-phenylethynyl)phenyl]benzoate?
The InChIKey is IUOILBMHQSAGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19FO2/c1-31-28(30)23-15-13-22(14-16-23)27-19-24(29)18-26(21-10-6-3-7-11-21)25(27)17-12-20-8-4-2-5-9-20/h2-11,13-16,18-19H,1H3.
What are the key properties of methyl 4-[5-fluoro-3-phenyl-2-(2-phenylethynyl)phenyl]benzoate?
methyl 4-[5-fluoro-3-phenyl-2-(2-phenylethynyl)phenyl]benzoate has a molecular weight of 406.46 g/mol, XLogP of 6.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-fluoro-3-phenyl-2-(2-phenylethynyl)phenyl]benzoate is sourced from PubChem (CID 102492554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).