(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride

C21H21BrClN3O2 — CID 46741686

IUPAC(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
SMILESCCCOc1c(Br)cc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)cc1OC.Cl
InChIInChI=1S/C21H20BrN3O2.ClH/c1-4-7-27-20-16(22)10-14(11-19(20)26-3)9-15(12-23)21-24-17-6-5-13(2)8-18(17)25-21;/h5-6,8-11H,4,7H2,1-3H3,(H,24,25);1H/b15-9+;
InChIKeyLRGQJMVIOGRFRW-NSPIFIKESA-N
MW462.78 g/mol
LogP5.92
Rot. Bonds6

About (E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride

(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride (PubChem CID 46741686) has the molecular formula C21H21BrClN3O2 and a molecular weight of 462.78 g/mol. Its IUPAC name is (E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride.

Molecular Properties

Compound Name(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
PubChem CID46741686
Molecular FormulaC21H21BrClN3O2
Molecular Weight462.78 g/mol
Exact Mass461.05
IUPAC Name(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride
SMILESCCCOc1c(Br)cc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)cc1OC.Cl
InChIInChI=1S/C21H20BrN3O2.ClH/c1-4-7-27-20-16(22)10-14(11-19(20)26-3)9-15(12-23)21-24-17-6-5-13(2)8-18(17)25-21;/h5-6,8-11H,4,7H2,1-3H3,(H,24,25);1H/b15-9+;
InChIKeyLRGQJMVIOGRFRW-NSPIFIKESA-N
XLogP5.92
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.78
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-bromo-4-butoxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 50886479
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5289996
(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
3-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3484719
(Z)-3-(4-ethoxy-3,5-dimethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110534900
3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 3370361
(Z)-2-(6-methyl-1H-benzimidazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 110535921
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-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 135697115
(Z)-3-[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126379077
(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-methoxy-4-propoxyphenyl)prop-2-enenitrile
CID 40688089

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride?
The IUPAC name of (E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride (CID 46741686) is (E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride.
What is the SMILES notation for (E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride?
The canonical SMILES for (E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride is CCCOc1c(Br)cc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)cc1OC.Cl.
What is the InChIKey of (E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride?
The InChIKey is LRGQJMVIOGRFRW-NSPIFIKESA-N. The full InChI is InChI=1S/C21H20BrN3O2.ClH/c1-4-7-27-20-16(22)10-14(11-19(20)26-3)9-15(12-23)21-24-17-6-5-13(2)8-18(17)25-21;/h5-6,8-11H,4,7H2,1-3H3,(H,24,25);1H/b15-9+;.
What are the key properties of (E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride?
(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride has a molecular weight of 462.78 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile;hydrochloride is sourced from PubChem (CID 46741686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).