2-[6-(2-cyanophenyl)hex-3-en-1,5-diynyl]benzoic acid

C20H11NO2 — CID 71419234

IUPAC2-[6-(2-cyanophenyl)hex-3-en-1,5-diynyl]benzoic acid
SMILESN#Cc1ccccc1C#CC=CC#Cc1ccccc1C(=O)O
InChIInChI=1S/C20H11NO2/c21-15-18-13-6-5-10-16(18)9-3-1-2-4-11-17-12-7-8-14-19(17)20(22)23/h1-2,5-8,10,12-14H,(H,22,23)
InChIKeyOXNPVAFVDSDICY-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.22
Rot. Bonds1

About 2-[6-(2-cyanophenyl)hex-3-en-1,5-diynyl]benzoic acid

2-[6-(2-cyanophenyl)hex-3-en-1,5-diynyl]benzoic acid (PubChem CID 71419234) has the molecular formula C20H11NO2 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[6-(2-cyanophenyl)hex-3-en-1,5-diynyl]benzoic acid.

Molecular Properties

Compound Name2-[6-(2-cyanophenyl)hex-3-en-1,5-diynyl]benzoic acid
PubChem CID71419234
Molecular FormulaC20H11NO2
Molecular Weight297.31 g/mol
Exact Mass297.08
IUPAC Name2-[6-(2-cyanophenyl)hex-3-en-1,5-diynyl]benzoic acid
SMILESN#Cc1ccccc1C#CC=CC#Cc1ccccc1C(=O)O
InChIInChI=1S/C20H11NO2/c21-15-18-13-6-5-10-16(18)9-3-1-2-4-11-17-12-7-8-14-19(17)20(22)23/h1-2,5-8,10,12-14H,(H,22,23)
InChIKeyOXNPVAFVDSDICY-UHFFFAOYSA-N
XLogP3.22
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(2-acetylphenyl)hex-3-en-1,5-diynyl]benzonitrile
CID 71419250
2-(3-cyanoprop-1-ynyl)benzoic acid
CID 91875011
2-(6-thiophen-2-ylhex-3-en-1,5-diynyl)benzonitrile
CID 71374577
2-(6-thiophen-3-ylhex-3-en-1,5-diynyl)benzonitrile
CID 71419264
2-[2-[2-[2-(2-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 71419208
acetic acid;benzene-1,2-dicarbonitrile;molecular nitrogen
CID 174519097
2-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486396
2-(3-aminoprop-1-ynyl)benzoic acid
CID 67117343
3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid
CID 71419192
2-[(2-cyanophenyl)methylamino]benzoic acid
CID 107935866
2-[(E)-6-pyrazin-2-ylhex-3-en-1,5-diynyl]benzonitrile
CID 87989150
2-[(2-cyanophenyl)carbamoylamino]benzoic acid
CID 61189461

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-cyanophenyl)hex-3-en-1,5-diynyl]benzoic acid?
The IUPAC name of 2-[6-(2-cyanophenyl)hex-3-en-1,5-diynyl]benzoic acid (CID 71419234) is 2-[6-(2-cyanophenyl)hex-3-en-1,5-diynyl]benzoic acid.
What is the SMILES notation for 2-[6-(2-cyanophenyl)hex-3-en-1,5-diynyl]benzoic acid?
The canonical SMILES for 2-[6-(2-cyanophenyl)hex-3-en-1,5-diynyl]benzoic acid is N#Cc1ccccc1C#CC=CC#Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[6-(2-cyanophenyl)hex-3-en-1,5-diynyl]benzoic acid?
The InChIKey is OXNPVAFVDSDICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11NO2/c21-15-18-13-6-5-10-16(18)9-3-1-2-4-11-17-12-7-8-14-19(17)20(22)23/h1-2,5-8,10,12-14H,(H,22,23).
What are the key properties of 2-[6-(2-cyanophenyl)hex-3-en-1,5-diynyl]benzoic acid?
2-[6-(2-cyanophenyl)hex-3-en-1,5-diynyl]benzoic acid has a molecular weight of 297.31 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-cyanophenyl)hex-3-en-1,5-diynyl]benzoic acid is sourced from PubChem (CID 71419234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).