(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C18H14BrN3O2 — CID 5290851

IUPAC(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)c(Br)cc1O
InChIInChI=1S/C18H14BrN3O2/c1-10-3-4-14-15(5-10)22-18(21-14)12(9-20)6-11-7-17(24-2)16(23)8-13(11)19/h3-8,23H,1-2H3,(H,21,22)/b12-6+
InChIKeyPNKALLUVKOKYHZ-WUXMJOGZSA-N
MW384.23 g/mol
LogP4.41
Rot. Bonds3

About (E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 5290851) has the molecular formula C18H14BrN3O2 and a molecular weight of 384.23 g/mol. Its IUPAC name is (E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID5290851
Molecular FormulaC18H14BrN3O2
Molecular Weight384.23 g/mol
Exact Mass383.03
IUPAC Name(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)c(Br)cc1O
InChIInChI=1S/C18H14BrN3O2/c1-10-3-4-14-15(5-10)22-18(21-14)12(9-20)6-11-7-17(24-2)16(23)8-13(11)19/h3-8,23H,1-2H3,(H,21,22)/b12-6+
InChIKeyPNKALLUVKOKYHZ-WUXMJOGZSA-N
XLogP4.41
TPSA81.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cra_10656
CID 447482
(E)-3-(3,4-Dihydroxy-phenyl)-2-(6-methyl-1H-benzoimidazol-2-yl)-acrylonitrile
CID 135516114
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 3130545
(E)-2-(1H-Benzoimidazol-2-yl)-3-(4-hydroxy-3-methoxy-phenyl)-acrylonitrile
CID 135412205
2-(1H-Benzoimidazol-2-yl)-3-(3,4-dihydroxy-phenyl)-acrylonitrile
CID 135501338
4-(1H-Benzoimidazol-2-yl)-2-methoxy-phenol
CID 345687
2-(3'-Hydroxy-4'-methoxyphenyl)-7-methyl-1H-benzo[d]imidazole (21)
CID 78908128
2-(1,3-dihydro-2H-benzimidazol-2-ylidene)-4-(3,4-dimethoxyphenyl)-3-oxobutanenitrile
CID 1388581
2-(1H-benzimidazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enenitrile
CID 2851255
2-(1H-benzimidazol-2-yl)-3-(2-bromo-4,5-dimethoxyphenyl)acrylonitrile
CID 5291591
Cambridge id 5542266
CID 5334594
2-(1H-benzimidazol-2-yl)-3-{3-bromo-4-[(4-fluorobenzyl)oxy]-5-methoxyphenyl}acrylonitrile
CID 5733974

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 5290851) is (E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is COc1cc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)c(Br)cc1O.
What is the InChIKey of (E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is PNKALLUVKOKYHZ-WUXMJOGZSA-N. The full InChI is InChI=1S/C18H14BrN3O2/c1-10-3-4-14-15(5-10)22-18(21-14)12(9-20)6-11-7-17(24-2)16(23)8-13(11)19/h3-8,23H,1-2H3,(H,21,22)/b12-6+.
What are the key properties of (E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 384.23 g/mol, XLogP of 4.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 5290851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).