2-(1H-benzimidazol-2-yl)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile

C24H18FN3O2 — CID 2793031

IUPAC2-(1H-benzimidazol-2-yl)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccccc1F
InChIInChI=1S/C24H18FN3O2/c1-29-23-13-16(10-11-22(23)30-15-17-6-2-3-7-19(17)25)12-18(14-26)24-27-20-8-4-5-9-21(20)28-24/h2-13H,15H2,1H3,(H,27,28)
InChIKeyUYUHZMZNMSRUPI-UHFFFAOYSA-N
MW399.43 g/mol
LogP5.35
Rot. Bonds6

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

2-(1H-benzimidazol-2-yl)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile (PubChem CID 2793031) has the molecular formula C24H18FN3O2 and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
PubChem CID2793031
Molecular FormulaC24H18FN3O2
Molecular Weight399.43 g/mol
Exact Mass399.14
IUPAC Name2-(1H-benzimidazol-2-yl)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccccc1F
InChIInChI=1S/C24H18FN3O2/c1-29-23-13-16(10-11-22(23)30-15-17-6-2-3-7-19(17)25)12-18(14-26)24-27-20-8-4-5-9-21(20)28-24/h2-13H,15H2,1H3,(H,27,28)
InChIKeyUYUHZMZNMSRUPI-UHFFFAOYSA-N
XLogP5.35
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.43
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1H-benzimidazol-2-yl)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile (CID 2793031) is 2-(1H-benzimidazol-2-yl)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile is COc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccccc1F.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The InChIKey is UYUHZMZNMSRUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O2/c1-29-23-13-16(10-11-22(23)30-15-17-6-2-3-7-19(17)25)12-18(14-26)24-27-20-8-4-5-9-21(20)28-24/h2-13H,15H2,1H3,(H,27,28).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile has a molecular weight of 399.43 g/mol, XLogP of 5.35, 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-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 2793031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).