2-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide

C26H20BrN3O4 — CID 126061465

IUPAC2-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide
SMILESCCOc1cc(/C=C(\C#N)c2nc3ccccc3o2)cc(Br)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C26H20BrN3O4/c1-2-32-23-14-17(12-18(15-28)26-30-21-10-6-7-11-22(21)34-26)13-20(27)25(23)33-16-24(31)29-19-8-4-3-5-9-19/h3-14H,2,16H2,1H3,(H,29,31)/b18-12+
InChIKeyHYHIJMMHBXFUPL-LDADJPATSA-N
MW518.37 g/mol
LogP6.07
Rot. Bonds8

About 2-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide

2-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide (PubChem CID 126061465) has the molecular formula C26H20BrN3O4 and a molecular weight of 518.37 g/mol. Its IUPAC name is 2-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide
PubChem CID126061465
Molecular FormulaC26H20BrN3O4
Molecular Weight518.37 g/mol
Exact Mass517.06
IUPAC Name2-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide
SMILESCCOc1cc(/C=C(\C#N)c2nc3ccccc3o2)cc(Br)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C26H20BrN3O4/c1-2-32-23-14-17(12-18(15-28)26-30-21-10-6-7-11-22(21)34-26)13-20(27)25(23)33-16-24(31)29-19-8-4-3-5-9-19/h3-14H,2,16H2,1H3,(H,29,31)/b18-12+
InChIKeyHYHIJMMHBXFUPL-LDADJPATSA-N
XLogP6.07
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.37
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126055793
2-[2-bromo-4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126375914
(E)-3-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126060246
2-[4-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide
CID 126302469
2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126396634
2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126397362
methyl 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]acetate
CID 2947602
ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoate
CID 19580236
(E)-N-benzyl-3-[3-bromo-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126380015
2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 21375424
2-[2-chloro-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 124652556
(E)-3-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126051303

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide?
The IUPAC name of 2-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide (CID 126061465) is 2-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide is CCOc1cc(/C=C(\C#N)c2nc3ccccc3o2)cc(Br)c1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide?
The InChIKey is HYHIJMMHBXFUPL-LDADJPATSA-N. The full InChI is InChI=1S/C26H20BrN3O4/c1-2-32-23-14-17(12-18(15-28)26-30-21-10-6-7-11-22(21)34-26)13-20(27)25(23)33-16-24(31)29-19-8-4-3-5-9-19/h3-14H,2,16H2,1H3,(H,29,31)/b18-12+.
What are the key properties of 2-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide?
2-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide has a molecular weight of 518.37 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126061465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).