2-[4-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid

C25H26N2O5 — CID 126082452

IUPAC2-[4-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2C)cc(OCC)c1OCC(=O)O
InChIInChI=1S/C25H26N2O5/c1-5-8-19-11-18(13-22(31-6-2)24(19)32-15-23(28)29)12-20(14-26)25(30)27-21-10-7-9-16(3)17(21)4/h5,7,9-13H,1,6,8,15H2,2-4H3,(H,27,30)(H,28,29)/b20-12+
InChIKeyXPZOIWZNMOCDBH-UDWIEESQSA-N
MW434.49 g/mol
LogP4.44
Rot. Bonds10

About 2-[4-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid

2-[4-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid (PubChem CID 126082452) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-[4-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid
PubChem CID126082452
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name2-[4-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2C)cc(OCC)c1OCC(=O)O
InChIInChI=1S/C25H26N2O5/c1-5-8-19-11-18(13-22(31-6-2)24(19)32-15-23(28)29)12-20(14-26)25(30)27-21-10-7-9-16(3)17(21)4/h5,7,9-13H,1,6,8,15H2,2-4H3,(H,27,30)(H,28,29)/b20-12+
InChIKeyXPZOIWZNMOCDBH-UDWIEESQSA-N
XLogP4.44
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126072358
2-[4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid
CID 126079535
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 7333347
(Z)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126221753
2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 3807791
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 1266254
(Z)-3-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126256108
(Z)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126263854
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126053155
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide
CID 126074936
(Z)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126379495
(E)-2-cyano-3-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 126075081

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid (CID 126082452) is 2-[4-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid is C=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2C)cc(OCC)c1OCC(=O)O.
What is the InChIKey of 2-[4-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid?
The InChIKey is XPZOIWZNMOCDBH-UDWIEESQSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-5-8-19-11-18(13-22(31-6-2)24(19)32-15-23(28)29)12-20(14-26)25(30)27-21-10-7-9-16(3)17(21)4/h5,7,9-13H,1,6,8,15H2,2-4H3,(H,27,30)(H,28,29)/b20-12+.
What are the key properties of 2-[4-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid?
2-[4-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid has a molecular weight of 434.49 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid is sourced from PubChem (CID 126082452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).