3-[3-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]propanoic acid

C21H20N2O4 — CID 76877956

IUPAC3-[3-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
SMILESCc1cccc(C)c1NC(=O)C(C#N)=Cc1cccc(OCCC(=O)O)c1
InChIInChI=1S/C21H20N2O4/c1-14-5-3-6-15(2)20(14)23-21(26)17(13-22)11-16-7-4-8-18(12-16)27-10-9-19(24)25/h3-8,11-12H,9-10H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyGUSVLWPLEFFZKL-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.70
Rot. Bonds7

About 3-[3-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]propanoic acid

3-[3-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]propanoic acid (PubChem CID 76877956) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-[3-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
PubChem CID76877956
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name3-[3-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
SMILESCc1cccc(C)c1NC(=O)C(C#N)=Cc1cccc(OCCC(=O)O)c1
InChIInChI=1S/C21H20N2O4/c1-14-5-3-6-15(2)20(14)23-21(26)17(13-22)11-16-7-4-8-18(12-16)27-10-9-19(24)25/h3-8,11-12H,9-10H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyGUSVLWPLEFFZKL-UHFFFAOYSA-N
XLogP3.70
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide
CID 729380
3-[3-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenoxy]propanoic acid
CID 76877981
2-cyano-3-[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20984275
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(3-ethoxyphenyl)prop-2-enamide
CID 51428563
2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid
CID 20985500
2-cyano-N-(2,6-dimethylphenyl)-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide
CID 3631827
(Z)-2-cyano-N-(2,6-dimethylphenyl)-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide
CID 2414220
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-(4-ethoxy-2-hydroxyphenyl)prop-2-enamide
CID 2414218
(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide
CID 2372395
(Z)-2-cyano-3-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916020
(Z)-3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170910786
(Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 126013930

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The IUPAC name of 3-[3-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]propanoic acid (CID 76877956) is 3-[3-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[3-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[3-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]propanoic acid is Cc1cccc(C)c1NC(=O)C(C#N)=Cc1cccc(OCCC(=O)O)c1.
What is the InChIKey of 3-[3-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
The InChIKey is GUSVLWPLEFFZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-14-5-3-6-15(2)20(14)23-21(26)17(13-22)11-16-7-4-8-18(12-16)27-10-9-19(24)25/h3-8,11-12H,9-10H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 3-[3-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]propanoic acid?
3-[3-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]propanoic acid has a molecular weight of 364.40 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]propanoic acid is sourced from PubChem (CID 76877956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).