2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide

C25H21FN2O3 — CID 3671106

IUPAC2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(C=C(C#N)c2ccccc2F)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H21FN2O3/c1-17-7-10-20(11-8-17)28-25(29)16-31-23-12-9-18(14-24(23)30-2)13-19(15-27)21-5-3-4-6-22(21)26/h3-14H,16H2,1-2H3,(H,28,29)
InChIKeyILHKTIYHDRQWPT-UHFFFAOYSA-N
MW416.45 g/mol
LogP5.22
Rot. Bonds7

About 2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 3671106) has the molecular formula C25H21FN2O3 and a molecular weight of 416.45 g/mol. Its IUPAC name is 2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID3671106
Molecular FormulaC25H21FN2O3
Molecular Weight416.45 g/mol
Exact Mass416.15
IUPAC Name2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCOc1cc(C=C(C#N)c2ccccc2F)ccc1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C25H21FN2O3/c1-17-7-10-20(11-8-17)28-25(29)16-31-23-12-9-18(14-24(23)30-2)13-19(15-27)21-5-3-4-6-22(21)26/h3-14H,16H2,1-2H3,(H,28,29)
InChIKeyILHKTIYHDRQWPT-UHFFFAOYSA-N
XLogP5.22
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.45
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,2-dicyanoethenyl)-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 783087
2-[2-bromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126375914
2-[4-(2-cyano-2-phenylethenyl)-2-methoxyphenoxy]-N-phenylacetamide
CID 3822178
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 39114205
2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 4517064
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
CID 39114207
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 39114380
(Z)-2-cyano-3-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126226943
3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3457361
(E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 124549676
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3-methylbutanoate
CID 39114154
2-cyano-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-phenylprop-2-enamide
CID 3929011

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 3671106) is 2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide is COc1cc(C=C(C#N)c2ccccc2F)ccc1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is ILHKTIYHDRQWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3/c1-17-7-10-20(11-8-17)28-25(29)16-31-23-12-9-18(14-24(23)30-2)13-19(15-27)21-5-3-4-6-22(21)26/h3-14H,16H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 416.45 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 3671106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).