2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide

C25H27N3O4 — CID 126377702

IUPAC2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)N2CCCC2)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C25H27N3O4/c1-3-31-23-15-19(14-20(16-26)25(30)28-12-6-7-13-28)10-11-22(23)32-17-24(29)27-21-9-5-4-8-18(21)2/h4-5,8-11,14-15H,3,6-7,12-13,17H2,1-2H3,(H,27,29)/b20-14+
InChIKeyPFQDYQPZXZEXRX-XSFVSMFZSA-N
MW433.51 g/mol
LogP3.94
Rot. Bonds8

About 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide

2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126377702) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
PubChem CID126377702
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)N2CCCC2)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C25H27N3O4/c1-3-31-23-15-19(14-20(16-26)25(30)28-12-6-7-13-28)10-11-22(23)32-17-24(29)27-21-9-5-4-8-18(21)2/h4-5,8-11,14-15H,3,6-7,12-13,17H2,1-2H3,(H,27,29)/b20-14+
InChIKeyPFQDYQPZXZEXRX-XSFVSMFZSA-N
XLogP3.94
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]acetamide
CID 126377270
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 44784686
(E)-2-cyano-N-(4-ethoxyphenyl)-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126263442
2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126018805
N-(4-bromophenyl)-2-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)-2-methoxyphenoxy]acetamide
CID 4694039
(E)-3-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126267586
(E)-3-[3-bromo-5-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126262465
(Z)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 126269008
methyl 4-[[(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]prop-2-enoyl]amino]benzoate
CID 126267594
(Z)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126261809
2-cyano-3-[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 3923144
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126388082

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 126377702) is 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide is CCOc1cc(/C=C(\C#N)C(=O)N2CCCC2)ccc1OCC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is PFQDYQPZXZEXRX-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-3-31-23-15-19(14-20(16-26)25(30)28-12-6-7-13-28)10-11-22(23)32-17-24(29)27-21-9-5-4-8-18(21)2/h4-5,8-11,14-15H,3,6-7,12-13,17H2,1-2H3,(H,27,29)/b20-14+.
What are the key properties of 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 433.51 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126377702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).