(Z)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide

C26H23N3O4 — CID 126382021

IUPAC(Z)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)COc1cccc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C26H23N3O4/c1-18-10-12-21(13-11-18)28-26(31)20(16-27)14-19-6-5-7-22(15-19)33-17-25(30)29-23-8-3-4-9-24(23)32-2/h3-15H,17H2,1-2H3,(H,28,31)(H,29,30)/b20-14-
InChIKeyHMFNRHGLZQDSIH-ZHZULCJRSA-N
MW441.49 g/mol
LogP4.57
Rot. Bonds8

About (Z)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide

(Z)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide (PubChem CID 126382021) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
PubChem CID126382021
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name(Z)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)COc1cccc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)c1
InChIInChI=1S/C26H23N3O4/c1-18-10-12-21(13-11-18)28-26(31)20(16-27)14-19-6-5-7-22(15-19)33-17-25(30)29-23-8-3-4-9-24(23)32-2/h3-15H,17H2,1-2H3,(H,28,31)(H,29,30)/b20-14-
InChIKeyHMFNRHGLZQDSIH-ZHZULCJRSA-N
XLogP4.57
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.57
H-Bond Donors ≤ 52
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'}

Analyze (Z)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide with MolForge

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Related Compounds

methyl 4-[[2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 3295588
2-cyano-3-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
CID 5041336
N-(2-chlorophenyl)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 5110789
methyl 4-[[(Z)-2-cyano-3-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126226567
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126232921
2-cyano-3-[3-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 3284488
(Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 126013930
(Z)-3-[3-chloro-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126381018
(Z)-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126380789
(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 126232859
methyl 4-[[(Z)-2-cyano-3-[3-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126277453
(Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126012692

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide (CID 126382021) is (Z)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide is COc1ccccc1NC(=O)COc1cccc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)c1.
What is the InChIKey of (Z)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is HMFNRHGLZQDSIH-ZHZULCJRSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-18-10-12-21(13-11-18)28-26(31)20(16-27)14-19-6-5-7-22(15-19)33-17-25(30)29-23-8-3-4-9-24(23)32-2/h3-15H,17H2,1-2H3,(H,28,31)(H,29,30)/b20-14-.
What are the key properties of (Z)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 441.49 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 126382021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).