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

C25H20FN3O3 — CID 5041336

IUPAC2-cyano-3-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)C(C#N)=Cc2cccc(OCC(=O)Nc3ccccc3F)c2)cc1
InChIInChI=1S/C25H20FN3O3/c1-17-9-11-20(12-10-17)28-25(31)19(15-27)13-18-5-4-6-21(14-18)32-16-24(30)29-23-8-3-2-7-22(23)26/h2-14H,16H2,1H3,(H,28,31)(H,29,30)
InChIKeyCIYAAUPQCMJEOD-UHFFFAOYSA-N
MW429.45 g/mol
LogP4.70
Rot. Bonds7

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

2-cyano-3-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide (PubChem CID 5041336) has the molecular formula C25H20FN3O3 and a molecular weight of 429.45 g/mol. Its IUPAC name is 2-cyano-3-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
PubChem CID5041336
Molecular FormulaC25H20FN3O3
Molecular Weight429.45 g/mol
Exact Mass429.15
IUPAC Name2-cyano-3-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)C(C#N)=Cc2cccc(OCC(=O)Nc3ccccc3F)c2)cc1
InChIInChI=1S/C25H20FN3O3/c1-17-9-11-20(12-10-17)28-25(31)19(15-27)13-18-5-4-6-21(14-18)32-16-24(30)29-23-8-3-2-7-22(23)26/h2-14H,16H2,1H3,(H,28,31)(H,29,30)
InChIKeyCIYAAUPQCMJEOD-UHFFFAOYSA-N
XLogP4.70
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.70
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

(Z)-2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
CID 126382021
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126232921
(Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126384495
methyl 4-[[(Z)-2-cyano-3-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126226567
(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 126232859
(Z)-2-cyano-3-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 126013930
(Z)-3-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126233201
methyl 4-[[(Z)-2-cyano-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126380340
2-cyano-3-[3-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 3284488
methyl 4-[[2-cyano-3-[3-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 3295588
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126388082
(E)-2-cyano-N-(2-fluorophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 7480752

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide (CID 5041336) is 2-cyano-3-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide is Cc1ccc(NC(=O)C(C#N)=Cc2cccc(OCC(=O)Nc3ccccc3F)c2)cc1.
What is the InChIKey of 2-cyano-3-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide?
The InChIKey is CIYAAUPQCMJEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O3/c1-17-9-11-20(12-10-17)28-25(31)19(15-27)13-18-5-4-6-21(14-18)32-16-24(30)29-23-8-3-2-7-22(23)26/h2-14H,16H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 2-cyano-3-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide?
2-cyano-3-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 429.45 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 5041336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).