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

C24H17FIN3O2 — CID 126396847

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

(Z)-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 126396847) has the molecular formula C24H17FIN3O2 and a molecular weight of 525.32 g/mol. Its IUPAC name is (Z)-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 126396847
• Molecular Formula: C24H17FIN3O2
• Molecular Weight: 525.32 g/mol
• Exact Mass: 525.03
• IUPAC Name: (Z)-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: COc1ccc2nc(/C(C#N)=C\c3ccc(OCc4cccc(F)c4)c(I)c3)[nH]c2c1
• InChI: InChI=1S/C24H17FIN3O2/c1-30-19-6-7-21-22(12-19)29-24(28-21)17(13-27)9-15-5-8-23(20(26)11-15)31-14-16-3-2-4-18(25)10-16/h2-12H,14H2,1H3,(H,28,29)/b17-9-
• InChIKey: OVKQPGPXJLQWQQ-MFOYZWKCSA-N
• XLogP: 5.96
• TPSA: 70.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.32
LogP ≤ 5	5.96
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-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 126396847) is (Z)-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.

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

The canonical SMILES for (Z)-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is COc1ccc2nc(/C(C#N)=C\c3ccc(OCc4cccc(F)c4)c(I)c3)[nH]c2c1.

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

The InChIKey is OVKQPGPXJLQWQQ-MFOYZWKCSA-N. The full InChI is InChI=1S/C24H17FIN3O2/c1-30-19-6-7-21-22(12-19)29-24(28-21)17(13-27)9-15-5-8-23(20(26)11-15)31-14-16-3-2-4-18(25)10-16/h2-12H,14H2,1H3,(H,28,29)/b17-9-.

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

(Z)-3-[4-[(3-fluorophenyl)methoxy]-3-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 525.32 g/mol, XLogP of 5.96, 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-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 126396847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).