methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate

C19H15NO2 — CID 67072629

IUPACmethyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(C#Cc2cccc(C#N)c2)cc1
InChIInChI=1S/C19H15NO2/c1-22-19(21)12-11-16-7-5-15(6-8-16)9-10-17-3-2-4-18(13-17)14-20/h2-8,13H,11-12H2,1H3
InChIKeyYGKVUBCEONHIGY-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.06
Rot. Bonds3

About methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate

methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate (PubChem CID 67072629) has the molecular formula C19H15NO2 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate
PubChem CID67072629
Molecular FormulaC19H15NO2
Molecular Weight289.33 g/mol
Exact Mass289.11
IUPAC Namemethyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(C#Cc2cccc(C#N)c2)cc1
InChIInChI=1S/C19H15NO2/c1-22-19(21)12-11-16-7-5-15(6-8-16)9-10-17-3-2-4-18(13-17)14-20/h2-8,13H,11-12H2,1H3
InChIKeyYGKVUBCEONHIGY-UHFFFAOYSA-N
XLogP3.06
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]propanoate
CID 58319096
methyl 3-[4-[2-(3-nitrophenyl)ethynyl]phenyl]propanoate
CID 58319122
(2-methoxyphenyl) 3-(4-cyanophenyl)propanoate
CID 41484194
(4-cyano-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 51277764
methyl 3-(3-cyanophenyl)sulfanylpropanoate
CID 102818427
methyl 3-[6-(3-cyanophenyl)-1,2,4,5-tetrazin-3-yl]propanoate
CID 164728567
methyl 2-(N-amino-3-cyanoanilino)acetate
CID 54460083
methyl 3-(3-cyanoanilino)propanoate;hydrochloride
CID 69208623
3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275
methyl 3-[4-[3-(4-cyano-2-methylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 22098569
methyl 3-[4-[[2-(4-cyano-N-methoxycarbonylanilino)acetyl]amino]phenyl]propanoate
CID 150352404
(3-cyanophenyl)methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 7776289

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate (CID 67072629) is methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate is COC(=O)CCc1ccc(C#Cc2cccc(C#N)c2)cc1.
What is the InChIKey of methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate?
The InChIKey is YGKVUBCEONHIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2/c1-22-19(21)12-11-16-7-5-15(6-8-16)9-10-17-3-2-4-18(13-17)14-20/h2-8,13H,11-12H2,1H3.
What are the key properties of methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate?
methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate has a molecular weight of 289.33 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(3-cyanophenyl)ethynyl]phenyl]propanoate is sourced from PubChem (CID 67072629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).