2-[2-bromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

C26H22BrFN2O3 — CID 126375914

IUPAC2-[2-bromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(/C=C(/C#N)c2ccccc2F)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C26H22BrFN2O3/c1-3-32-24-14-18(12-19(15-29)21-6-4-5-7-23(21)28)13-22(27)26(24)33-16-25(31)30-20-10-8-17(2)9-11-20/h4-14H,3,16H2,1-2H3,(H,30,31)/b19-12-
InChIKeyFLFXUHUCRVVIIY-UNOMPAQXSA-N
MW509.38 g/mol
LogP6.38
Rot. Bonds8

About 2-[2-bromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[2-bromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126375914) has the molecular formula C26H22BrFN2O3 and a molecular weight of 509.38 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID126375914
Molecular FormulaC26H22BrFN2O3
Molecular Weight509.38 g/mol
Exact Mass508.08
IUPAC Name2-[2-bromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(/C=C(/C#N)c2ccccc2F)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C26H22BrFN2O3/c1-3-32-24-14-18(12-19(15-29)21-6-4-5-7-23(21)28)13-22(27)26(24)33-16-25(31)30-20-10-8-17(2)9-11-20/h4-14H,3,16H2,1-2H3,(H,30,31)/b19-12-
InChIKeyFLFXUHUCRVVIIY-UNOMPAQXSA-N
XLogP6.38
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.38
LogP ≤ 56.38
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-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126396634
2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 3671106
(E)-3-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126051303
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 4023833
(E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126229838
(Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126239336
(Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126241639
(E)-3-[3-bromo-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126373872
(E)-3-[3-bromo-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126382370
(E)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126375792
2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 21375425
(E)-3-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126060246

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 126375914) is 2-[2-bromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(/C=C(/C#N)c2ccccc2F)cc(Br)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[2-bromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is FLFXUHUCRVVIIY-UNOMPAQXSA-N. The full InChI is InChI=1S/C26H22BrFN2O3/c1-3-32-24-14-18(12-19(15-29)21-6-4-5-7-23(21)28)13-22(27)26(24)33-16-25(31)30-20-10-8-17(2)9-11-20/h4-14H,3,16H2,1-2H3,(H,30,31)/b19-12-.
What are the key properties of 2-[2-bromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[2-bromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 509.38 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126375914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).