2-[(Z)-3-[5-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile

C19H16ClFN6O — CID 146410060

About 2-[(Z)-3-[5-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile

2-[(Z)-3-[5-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile (PubChem CID 146410060) has the molecular formula C19H16ClFN6O and a molecular weight of 398.83 g/mol. Its IUPAC name is 2-[(Z)-3-[5-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[(Z)-3-[5-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile
• PubChem CID: 146410060
• Molecular Formula: C19H16ClFN6O
• Molecular Weight: 398.83 g/mol
• Exact Mass: 398.11
• IUPAC Name: 2-[(Z)-3-[5-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile
• SMILES: [H]/N=C(/C=C\c1ncc(C#N)[nH]1)c1c(-c2ccc(F)c(Cl)c2)ncn1CCOC
• InChI: InChI=1S/C19H16ClFN6O/c1-28-7-6-27-11-25-18(12-2-3-15(21)14(20)8-12)19(27)16(23)4-5-17-24-10-13(9-22)26-17/h2-5,8,10-11,23H,6-7H2,1H3,(H,24,26)/b5-4-,23-16-
• InChIKey: ZHAOPPHQMWHXFJ-GTKZJYLOSA-N
• XLogP: 3.67
• TPSA: 103.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.83
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-[5-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile?

The IUPAC name of 2-[(Z)-3-[5-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile (CID 146410060) is 2-[(Z)-3-[5-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile.

What is the SMILES notation for 2-[(Z)-3-[5-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile?

The canonical SMILES for 2-[(Z)-3-[5-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile is [H]/N=C(/C=C\c1ncc(C#N)[nH]1)c1c(-c2ccc(F)c(Cl)c2)ncn1CCOC.

What is the InChIKey of 2-[(Z)-3-[5-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile?

The InChIKey is ZHAOPPHQMWHXFJ-GTKZJYLOSA-N. The full InChI is InChI=1S/C19H16ClFN6O/c1-28-7-6-27-11-25-18(12-2-3-15(21)14(20)8-12)19(27)16(23)4-5-17-24-10-13(9-22)26-17/h2-5,8,10-11,23H,6-7H2,1H3,(H,24,26)/b5-4-,23-16-.

What are the key properties of 2-[(Z)-3-[5-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile?

2-[(Z)-3-[5-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile has a molecular weight of 398.83 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-3-[5-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)imidazol-4-yl]-3-iminoprop-1-enyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 146410060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).