(Z)-3-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile

C24H16FI2N3O2 — CID 126396559

About (Z)-3-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile

(Z)-3-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 126396559) has the molecular formula C24H16FI2N3O2 and a molecular weight of 651.22 g/mol. Its IUPAC name is (Z)-3-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 126396559
• Molecular Formula: C24H16FI2N3O2
• Molecular Weight: 651.22 g/mol
• Exact Mass: 650.93
• IUPAC Name: (Z)-3-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: COc1ccc2nc(/C(C#N)=C\c3cc(I)c(OCc4cccc(F)c4)c(I)c3)[nH]c2c1
• InChI: InChI=1S/C24H16FI2N3O2/c1-31-18-5-6-21-22(11-18)30-24(29-21)16(12-28)7-15-9-19(26)23(20(27)10-15)32-13-14-3-2-4-17(25)8-14/h2-11H,13H2,1H3,(H,29,30)/b16-7-
• InChIKey: MVVPLWVOYFPGRY-APSNUPSMSA-N
• XLogP: 6.56
• TPSA: 70.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.22
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 126396559) is (Z)-3-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-3-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-3-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is COc1ccc2nc(/C(C#N)=C\c3cc(I)c(OCc4cccc(F)c4)c(I)c3)[nH]c2c1.

What is the InChIKey of (Z)-3-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?

The InChIKey is MVVPLWVOYFPGRY-APSNUPSMSA-N. The full InChI is InChI=1S/C24H16FI2N3O2/c1-31-18-5-6-21-22(11-18)30-24(29-21)16(12-28)7-15-9-19(26)23(20(27)10-15)32-13-14-3-2-4-17(25)8-14/h2-11H,13H2,1H3,(H,29,30)/b16-7-.

What are the key properties of (Z)-3-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?

(Z)-3-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 651.22 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[(3-fluorophenyl)methoxy]-3,5-diiodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 126396559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).