2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile

C25H21N3O2 — CID 2860241

IUPAC2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C25H21N3O2/c1-17-7-9-18(10-8-17)16-30-23-12-11-19(14-24(23)29-2)13-20(15-26)25-27-21-5-3-4-6-22(21)28-25/h3-14H,16H2,1-2H3,(H,27,28)
InChIKeyRAFNLOOXFJXHOA-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.52
Rot. Bonds6

About 2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 2860241) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
PubChem CID2860241
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C25H21N3O2/c1-17-7-9-18(10-8-17)16-30-23-12-11-19(14-24(23)29-2)13-20(15-26)25-27-21-5-3-4-6-22(21)28-25/h3-14H,16H2,1-2H3,(H,27,28)
InChIKeyRAFNLOOXFJXHOA-UHFFFAOYSA-N
XLogP5.52
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.52
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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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile (CID 2860241) is 2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile is COc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccc(C)cc1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile?
The InChIKey is RAFNLOOXFJXHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-17-7-9-18(10-8-17)16-30-23-12-11-19(14-24(23)29-2)13-20(15-26)25-27-21-5-3-4-6-22(21)28-25/h3-14H,16H2,1-2H3,(H,27,28).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 395.46 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 2860241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).