4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid

C20H20N2O2 — CID 3535833

IUPAC4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid
SMILESCCN(CC)c1ccc(C=C(C#N)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H20N2O2/c1-3-22(4-2)19-11-5-15(6-12-19)13-18(14-21)16-7-9-17(10-8-16)20(23)24/h5-13H,3-4H2,1-2H3,(H,23,24)
InChIKeyZZEFXLGNKFTVHI-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.30
Rot. Bonds6

About 4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid

4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid (PubChem CID 3535833) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid
PubChem CID3535833
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid
SMILESCCN(CC)c1ccc(C=C(C#N)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H20N2O2/c1-3-22(4-2)19-11-5-15(6-12-19)13-18(14-21)16-7-9-17(10-8-16)20(23)24/h5-13H,3-4H2,1-2H3,(H,23,24)
InChIKeyZZEFXLGNKFTVHI-UHFFFAOYSA-N
XLogP4.30
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-(diethylamino)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 91740452
(Z)-2-(4-chlorophenyl)-3-[4-(diethylamino)phenyl]prop-2-enenitrile
CID 17272599
4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid
CID 6256221
(Z)-2-[4-(diethylamino)phenyl]but-2-enedinitrile
CID 67840148
(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile
CID 5474273
(Z)-3-[4-[2-(diethylamino)ethoxy]phenyl]-2-[4-(diethylamino)phenyl]prop-2-enenitrile;hydrochloride
CID 54603588
2-[4-[1-cyano-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]-3-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]prop-2-enenitrile
CID 154730336
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
(E)-3-[4-(N-[4-[(Z)-2-cyano-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]anilino)phenyl]-2-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile
CID 177405596
(E)-3-[4-[benzyl(ethyl)amino]phenyl]-2-cyanoprop-2-enamide
CID 6212905
(E)-3-[4-(diethylamino)phenyl]-2-sulfanylprop-2-enoic acid
CID 5381011
4-[(Z)-1-cyano-2-[4-(dimethylamino)phenyl]ethenyl]benzonitrile
CID 935173

Frequently Asked Questions

What is the IUPAC name of 4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid?
The IUPAC name of 4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid (CID 3535833) is 4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid?
The canonical SMILES for 4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid is CCN(CC)c1ccc(C=C(C#N)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid?
The InChIKey is ZZEFXLGNKFTVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-3-22(4-2)19-11-5-15(6-12-19)13-18(14-21)16-7-9-17(10-8-16)20(23)24/h5-13H,3-4H2,1-2H3,(H,23,24).
What are the key properties of 4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid?
4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid has a molecular weight of 320.39 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyano-2-[4-(diethylamino)phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 3535833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).