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

C21H16BrN3O3 — CID 17272411

IUPAC(E)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESC#CCOc1cc(Br)c(/C=C(\C#N)c2nc3ccc(OC)cc3[nH]2)cc1OC
InChIInChI=1S/C21H16BrN3O3/c1-4-7-28-20-11-16(22)13(9-19(20)27-3)8-14(12-23)21-24-17-6-5-15(26-2)10-18(17)25-21/h1,5-6,8-11H,7H2,2-3H3,(H,24,25)/b14-8+
InChIKeyALQBWTHGKJPETQ-RIYZIHGNSA-N
MW438.28 g/mol
LogP4.42
Rot. Bonds6

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

(E)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 17272411) has the molecular formula C21H16BrN3O3 and a molecular weight of 438.28 g/mol. Its IUPAC name is (E)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID17272411
Molecular FormulaC21H16BrN3O3
Molecular Weight438.28 g/mol
Exact Mass437.04
IUPAC Name(E)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESC#CCOc1cc(Br)c(/C=C(\C#N)c2nc3ccc(OC)cc3[nH]2)cc1OC
InChIInChI=1S/C21H16BrN3O3/c1-4-7-28-20-11-16(22)13(9-19(20)27-3)8-14(12-23)21-24-17-6-5-15(26-2)10-18(17)25-21/h1,5-6,8-11H,7H2,2-3H3,(H,24,25)/b14-8+
InChIKeyALQBWTHGKJPETQ-RIYZIHGNSA-N
XLogP4.42
TPSA80.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(Z)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 124553348
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126395813
2-[[5-bromo-4-[2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 3324695
(Z)-3-(4-bromophenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126395590
3-[4-(diethylamino)-2-methoxyphenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2969073
(E)-3-(5-bromo-2-phenylmethoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 6240576
(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-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126394736
(Z)-3-(2-chloro-4,5-dimethoxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 124548075
methyl 2-[2-bromo-4-[(Z)-2-cyano-2-(6-methoxy-1H-benzimidazol-2-yl)ethenyl]-6-ethoxyphenoxy]acetate
CID 126396350
(Z)-3-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126395949
3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 2972503

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 17272411) is (E)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is C#CCOc1cc(Br)c(/C=C(\C#N)c2nc3ccc(OC)cc3[nH]2)cc1OC.
What is the InChIKey of (E)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is ALQBWTHGKJPETQ-RIYZIHGNSA-N. The full InChI is InChI=1S/C21H16BrN3O3/c1-4-7-28-20-11-16(22)13(9-19(20)27-3)8-14(12-23)21-24-17-6-5-15(26-2)10-18(17)25-21/h1,5-6,8-11H,7H2,2-3H3,(H,24,25)/b14-8+.
What are the key properties of (E)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?
(E)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 438.28 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 17272411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).