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

C16H11NO2 — CID 70535235

IUPAC4-[2-(4-cyanophenyl)ethenyl]benzoic acid
SMILESN#Cc1ccc(C=Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H11NO2/c17-11-14-5-3-12(4-6-14)1-2-13-7-9-15(10-8-13)16(18)19/h1-10H,(H,18,19)
InChIKeyCSMOKMDAAGQCEN-UHFFFAOYSA-N
MW249.27 g/mol
LogP3.43
Rot. Bonds3

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

4-[2-(4-cyanophenyl)ethenyl]benzoic acid (PubChem CID 70535235) has the molecular formula C16H11NO2 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-[2-(4-cyanophenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-cyanophenyl)ethenyl]benzoic acid
PubChem CID70535235
Molecular FormulaC16H11NO2
Molecular Weight249.27 g/mol
Exact Mass249.08
IUPAC Name4-[2-(4-cyanophenyl)ethenyl]benzoic acid
SMILESN#Cc1ccc(C=Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H11NO2/c17-11-14-5-3-12(4-6-14)1-2-13-7-9-15(10-8-13)16(18)19/h1-10H,(H,18,19)
InChIKeyCSMOKMDAAGQCEN-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

4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
2-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 54428539
4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid
CID 20519037
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
4-[(E)-3-oxobut-1-enyl]benzonitrile
CID 11126721
4-[(E)-2-[4-(methylcarbamoyl)phenyl]ethenyl]benzoic acid
CID 134941403
4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7515031
4-[2-(4-formylphenoxy)ethyl]benzoic acid;4-[2-(4-formylphenoxy)ethyl]benzonitrile
CID 161255200

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanophenyl)ethenyl]benzoic acid?
The IUPAC name of 4-[2-(4-cyanophenyl)ethenyl]benzoic acid (CID 70535235) is 4-[2-(4-cyanophenyl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[2-(4-cyanophenyl)ethenyl]benzoic acid?
The canonical SMILES for 4-[2-(4-cyanophenyl)ethenyl]benzoic acid is N#Cc1ccc(C=Cc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-(4-cyanophenyl)ethenyl]benzoic acid?
The InChIKey is CSMOKMDAAGQCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO2/c17-11-14-5-3-12(4-6-14)1-2-13-7-9-15(10-8-13)16(18)19/h1-10H,(H,18,19).
What are the key properties of 4-[2-(4-cyanophenyl)ethenyl]benzoic acid?
4-[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 4-[2-(4-cyanophenyl)ethenyl]benzoic acid is sourced from PubChem (CID 70535235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).