methyl 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]acetate

C21H18BrN3O4 — CID 2947602

IUPACmethyl 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]acetate
SMILESCCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)cc(Br)c1OCC(=O)OC
InChIInChI=1S/C21H18BrN3O4/c1-3-28-18-10-13(9-15(22)20(18)29-12-19(26)27-2)8-14(11-23)21-24-16-6-4-5-7-17(16)25-21/h4-10H,3,12H2,1-2H3,(H,24,25)
InChIKeyIJDYUHABNQHQRI-UHFFFAOYSA-N
MW456.30 g/mol
LogP4.34
Rot. Bonds7

About methyl 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]acetate

methyl 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]acetate (PubChem CID 2947602) has the molecular formula C21H18BrN3O4 and a molecular weight of 456.30 g/mol. Its IUPAC name is methyl 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]acetate
PubChem CID2947602
Molecular FormulaC21H18BrN3O4
Molecular Weight456.30 g/mol
Exact Mass455.05
IUPAC Namemethyl 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]acetate
SMILESCCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)cc(Br)c1OCC(=O)OC
InChIInChI=1S/C21H18BrN3O4/c1-3-28-18-10-13(9-15(22)20(18)29-12-19(26)27-2)8-14(11-23)21-24-16-6-4-5-7-17(16)25-21/h4-10H,3,12H2,1-2H3,(H,24,25)
InChIKeyIJDYUHABNQHQRI-UHFFFAOYSA-N
XLogP4.34
TPSA97.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]acetate with MolForge

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Related Compounds

methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]acetate
CID 126396350
(E)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
CID 136912650
(E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enenitrile
CID 126379101
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 21231161
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enenitrile
CID 92911756
(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 7480655
(Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-diethoxy-5-iodophenyl)prop-2-enenitrile
CID 50884829
2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]acetic acid
CID 4112827
(Z)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 22303578
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5286882
2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126397362
(E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile
CID 126375652

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]acetate (CID 2947602) is methyl 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]acetate is CCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)cc(Br)c1OCC(=O)OC.
What is the InChIKey of methyl 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]acetate?
The InChIKey is IJDYUHABNQHQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O4/c1-3-28-18-10-13(9-15(22)20(18)29-12-19(26)27-2)8-14(11-23)21-24-16-6-4-5-7-17(16)25-21/h4-10H,3,12H2,1-2H3,(H,24,25).
What are the key properties of methyl 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]acetate?
methyl 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]acetate has a molecular weight of 456.30 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 2947602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).