2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

C26H22BrFN2O3 — CID 126396634

IUPAC2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(/C=C(/C#N)c2cccc(F)c2)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C26H22BrFN2O3/c1-3-32-24-13-18(11-20(15-29)19-5-4-6-21(28)14-19)12-23(27)26(24)33-16-25(31)30-22-9-7-17(2)8-10-22/h4-14H,3,16H2,1-2H3,(H,30,31)/b20-11-
InChIKeyKUTSNPRZYLJCBX-JAIQZWGSSA-N
MW509.38 g/mol
LogP6.38
Rot. Bonds8

About 2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126396634) 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-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID126396634
Molecular FormulaC26H22BrFN2O3
Molecular Weight509.38 g/mol
Exact Mass508.08
IUPAC Name2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(/C=C(/C#N)c2cccc(F)c2)cc(Br)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C26H22BrFN2O3/c1-3-32-24-13-18(11-20(15-29)19-5-4-6-21(28)14-19)12-23(27)26(24)33-16-25(31)30-22-9-7-17(2)8-10-22/h4-14H,3,16H2,1-2H3,(H,30,31)/b20-11-
InChIKeyKUTSNPRZYLJCBX-JAIQZWGSSA-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-chloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126394805
2-[2-bromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126375914
2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126375900
(E)-3-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126051303
2-[2-bromo-4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126375857
2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 21375425
2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126396068
(Z)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126239336
2-[2-chloro-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 124652556
2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 21375424
2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126397362
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396701

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 126396634) is 2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(/C=C(/C#N)c2cccc(F)c2)cc(Br)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is KUTSNPRZYLJCBX-JAIQZWGSSA-N. The full InChI is InChI=1S/C26H22BrFN2O3/c1-3-32-24-13-18(11-20(15-29)19-5-4-6-21(28)14-19)12-23(27)26(24)33-16-25(31)30-22-9-7-17(2)8-10-22/h4-14H,3,16H2,1-2H3,(H,30,31)/b20-11-.
What are the key properties of 2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[2-bromo-4-[(E)-2-cyano-2-(3-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-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126396634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).