2-[2-(4-cyanophenyl)ethenyl]benzoic acid

C16H11NO2 — CID 54428539

IUPAC2-[2-(4-cyanophenyl)ethenyl]benzoic acid
SMILESN#Cc1ccc(C=Cc2ccccc2C(=O)O)cc1
InChIInChI=1S/C16H11NO2/c17-11-13-7-5-12(6-8-13)9-10-14-3-1-2-4-15(14)16(18)19/h1-10H,(H,18,19)
InChIKeyWFWGZKPAVKROAV-UHFFFAOYSA-N
MW249.27 g/mol
LogP3.43
Rot. Bonds3

About 2-[2-(4-cyanophenyl)ethenyl]benzoic acid

2-[2-(4-cyanophenyl)ethenyl]benzoic acid (PubChem CID 54428539) has the molecular formula C16H11NO2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[2-(4-cyanophenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-cyanophenyl)ethenyl]benzoic acid
PubChem CID54428539
Molecular FormulaC16H11NO2
Molecular Weight249.27 g/mol
Exact Mass249.08
IUPAC Name2-[2-(4-cyanophenyl)ethenyl]benzoic acid
SMILESN#Cc1ccc(C=Cc2ccccc2C(=O)O)cc1
InChIInChI=1S/C16H11NO2/c17-11-13-7-5-12(6-8-13)9-10-14-3-1-2-4-15(14)16(18)19/h1-10H,(H,18,19)
InChIKeyWFWGZKPAVKROAV-UHFFFAOYSA-N
XLogP3.43
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(4-phenylphenyl)ethenyl]benzoic acid
CID 46868614
4-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 70535235
4-[(E)-2-(2-iodophenyl)ethenyl]benzonitrile
CID 66772066
4-[2-[4-[2-(2-methylphenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 142825891
4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
4-[(E)-2-[2,3-bis[(E)-2-(4-cyanophenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 100941725
2-[2-[4-[(dimethylamino)methyl]phenyl]ethenyl]benzoic acid
CID 66996652
4-[(E)-2-(2-nitrophenyl)ethenyl]benzonitrile
CID 155931404
2-(4-cyanophenyl)benzoic acid
CID 2757952
(E)-3-(4-cyanophenyl)prop-2-enoic acid;2-oxo-2-phenylacetic acid
CID 70192814
2-[2-(2-bromophenyl)ethenyl]benzoic acid
CID 54475842
1-phenyl-2-[2-(2-phenylethenyl)phenyl]ethane-1,2-dione
CID 141311966

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyanophenyl)ethenyl]benzoic acid?
The IUPAC name of 2-[2-(4-cyanophenyl)ethenyl]benzoic acid (CID 54428539) is 2-[2-(4-cyanophenyl)ethenyl]benzoic acid.
What is the SMILES notation for 2-[2-(4-cyanophenyl)ethenyl]benzoic acid?
The canonical SMILES for 2-[2-(4-cyanophenyl)ethenyl]benzoic acid is N#Cc1ccc(C=Cc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-cyanophenyl)ethenyl]benzoic acid?
The InChIKey is WFWGZKPAVKROAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO2/c17-11-13-7-5-12(6-8-13)9-10-14-3-1-2-4-15(14)16(18)19/h1-10H,(H,18,19).
What are the key properties of 2-[2-(4-cyanophenyl)ethenyl]benzoic acid?
2-[2-(4-cyanophenyl)ethenyl]benzoic acid has a molecular weight of 249.27 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyanophenyl)ethenyl]benzoic acid is sourced from PubChem (CID 54428539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).