(Z)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C21H16BrN3O2 — CID 124553348

IUPAC(Z)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESC#CCOc1cc(Br)c(/C=C(/C#N)c2nc3ccc(C)cc3[nH]2)cc1OC
InChIInChI=1S/C21H16BrN3O2/c1-4-7-27-20-11-16(22)14(10-19(20)26-3)9-15(12-23)21-24-17-6-5-13(2)8-18(17)25-21/h1,5-6,8-11H,7H2,2-3H3,(H,24,25)/b15-9-
InChIKeyNKOFWIXTOGFREK-DHDCSXOGSA-N
MW422.28 g/mol
LogP4.72
Rot. Bonds5

About (Z)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(Z)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 124553348) has the molecular formula C21H16BrN3O2 and a molecular weight of 422.28 g/mol. Its IUPAC name is (Z)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID124553348
Molecular FormulaC21H16BrN3O2
Molecular Weight422.28 g/mol
Exact Mass421.04
IUPAC Name(Z)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESC#CCOc1cc(Br)c(/C=C(/C#N)c2nc3ccc(C)cc3[nH]2)cc1OC
InChIInChI=1S/C21H16BrN3O2/c1-4-7-27-20-11-16(22)14(10-19(20)26-3)9-15(12-23)21-24-17-6-5-13(2)8-18(17)25-21/h1,5-6,8-11H,7H2,2-3H3,(H,24,25)/b15-9-
InChIKeyNKOFWIXTOGFREK-DHDCSXOGSA-N
XLogP4.72
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 17272411
2-[[5-bromo-4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 3324695
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126395813
(Z)-3-[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126378533
(Z)-3-(2-chloro-4,5-dimethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 124548075
2-[[5-bromo-4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126377820
(Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126377990
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5289996
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 4679759
(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
(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110535921

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 124553348) is (Z)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is C#CCOc1cc(Br)c(/C=C(/C#N)c2nc3ccc(C)cc3[nH]2)cc1OC.
What is the InChIKey of (Z)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is NKOFWIXTOGFREK-DHDCSXOGSA-N. The full InChI is InChI=1S/C21H16BrN3O2/c1-4-7-27-20-11-16(22)14(10-19(20)26-3)9-15(12-23)21-24-17-6-5-13(2)8-18(17)25-21/h1,5-6,8-11H,7H2,2-3H3,(H,24,25)/b15-9-.
What are the key properties of (Z)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
(Z)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 422.28 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 124553348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).