3-[3-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenoxy]propanoic acid

C21H20N2O4 — CID 76877981

IUPAC3-[3-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenoxy]propanoic acid
SMILESN#CC(=Cc1cccc(OCCC(=O)O)c1)C(=O)NCCc1ccccc1
InChIInChI=1S/C21H20N2O4/c22-15-18(21(26)23-11-9-16-5-2-1-3-6-16)13-17-7-4-8-19(14-17)27-12-10-20(24)25/h1-8,13-14H,9-12H2,(H,23,26)(H,24,25)
InChIKeyJASZOGQQYGCWRX-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.81
Rot. Bonds9

About 3-[3-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenoxy]propanoic acid

3-[3-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenoxy]propanoic acid (PubChem CID 76877981) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-[3-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenoxy]propanoic acid
PubChem CID76877981
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name3-[3-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenoxy]propanoic acid
SMILESN#CC(=Cc1cccc(OCCC(=O)O)c1)C(=O)NCCc1ccccc1
InChIInChI=1S/C21H20N2O4/c22-15-18(21(26)23-11-9-16-5-2-1-3-6-16)13-17-7-4-8-19(14-17)27-12-10-20(24)25/h1-8,13-14H,9-12H2,(H,23,26)(H,24,25)
InChIKeyJASZOGQQYGCWRX-UHFFFAOYSA-N
XLogP2.81
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.81
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-3-(3-fluorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 773363
3-[3-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 76877956
[1-[3-[3-[2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 174106029
(Z)-2-cyano-3-(3,4-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183864
(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
(E)-2-cyano-3-(3-ethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 124625870
2-cyano-3-(3-ethoxy-4-propoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 5224430
(E)-3-[3-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide
CID 126273579
(Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 19183866
methyl 4-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]benzoate
CID 2892674
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 19183889
2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 2853976

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenoxy]propanoic acid?
The IUPAC name of 3-[3-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenoxy]propanoic acid (CID 76877981) is 3-[3-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[3-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[3-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenoxy]propanoic acid is N#CC(=Cc1cccc(OCCC(=O)O)c1)C(=O)NCCc1ccccc1.
What is the InChIKey of 3-[3-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenoxy]propanoic acid?
The InChIKey is JASZOGQQYGCWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c22-15-18(21(26)23-11-9-16-5-2-1-3-6-16)13-17-7-4-8-19(14-17)27-12-10-20(24)25/h1-8,13-14H,9-12H2,(H,23,26)(H,24,25).
What are the key properties of 3-[3-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenoxy]propanoic acid?
3-[3-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenoxy]propanoic acid has a molecular weight of 364.40 g/mol, XLogP of 2.81, 9 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-oxo-3-(2-phenylethylamino)prop-1-enyl]phenoxy]propanoic acid is sourced from PubChem (CID 76877981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).