methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]acetate

C22H20BrN3O5 — CID 126396350

IUPACmethyl 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]acetate
SMILESCCOc1cc(/C=C(/C#N)c2nc3ccc(OC)cc3[nH]2)cc(Br)c1OCC(=O)OC
InChIInChI=1S/C22H20BrN3O5/c1-4-30-19-9-13(8-16(23)21(19)31-12-20(27)29-3)7-14(11-24)22-25-17-6-5-15(28-2)10-18(17)26-22/h5-10H,4,12H2,1-3H3,(H,25,26)/b14-7-
InChIKeyLNOUMKNDTOXVRE-AUWJEWJLSA-N
MW486.32 g/mol
LogP4.35
Rot. Bonds8

About methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]acetate

methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]acetate (PubChem CID 126396350) has the molecular formula C22H20BrN3O5 and a molecular weight of 486.32 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]acetate
PubChem CID126396350
Molecular FormulaC22H20BrN3O5
Molecular Weight486.32 g/mol
Exact Mass485.06
IUPAC Namemethyl 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]acetate
SMILESCCOc1cc(/C=C(/C#N)c2nc3ccc(OC)cc3[nH]2)cc(Br)c1OCC(=O)OC
InChIInChI=1S/C22H20BrN3O5/c1-4-30-19-9-13(8-16(23)21(19)31-12-20(27)29-3)7-14(11-24)22-25-17-6-5-15(28-2)10-18(17)26-22/h5-10H,4,12H2,1-3H3,(H,25,26)/b14-7-
InChIKeyLNOUMKNDTOXVRE-AUWJEWJLSA-N
XLogP4.35
TPSA106.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.32
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]acetate
CID 2947602
2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126397362
(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
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5289996
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126397055
(Z)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110530986
(Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 135697115
(Z)-3-(3-bromo-4-butoxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 50886479
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126396387
(Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126395949
(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
CID 46741686

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]acetate (CID 126396350) is methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]acetate is CCOc1cc(/C=C(/C#N)c2nc3ccc(OC)cc3[nH]2)cc(Br)c1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]acetate?
The InChIKey is LNOUMKNDTOXVRE-AUWJEWJLSA-N. The full InChI is InChI=1S/C22H20BrN3O5/c1-4-30-19-9-13(8-16(23)21(19)31-12-20(27)29-3)7-14(11-24)22-25-17-6-5-15(28-2)10-18(17)26-22/h5-10H,4,12H2,1-3H3,(H,25,26)/b14-7-.
What are the key properties of methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]acetate?
methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]acetate has a molecular weight of 486.32 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 126396350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).