(E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile

C24H17Br2N3O2 — CID 126375652

About (E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile (PubChem CID 126375652) has the molecular formula C24H17Br2N3O2 and a molecular weight of 539.23 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile
• PubChem CID: 126375652
• Molecular Formula: C24H17Br2N3O2
• Molecular Weight: 539.23 g/mol
• Exact Mass: 536.97
• IUPAC Name: (E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile
• SMILES: COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(Br)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C24H17Br2N3O2/c1-30-22-12-16(10-17(13-27)24-28-20-4-2-3-5-21(20)29-24)11-19(26)23(22)31-14-15-6-8-18(25)9-7-15/h2-12H,14H2,1H3,(H,28,29)/b17-10+
• InChIKey: AGBVMGSDNAZUMQ-LICLKQGHSA-N
• XLogP: 6.74
• 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	539.23
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile?

The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile (CID 126375652) is (E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile is COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(Br)c1OCc1ccc(Br)cc1.

What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile?

The InChIKey is AGBVMGSDNAZUMQ-LICLKQGHSA-N. The full InChI is InChI=1S/C24H17Br2N3O2/c1-30-22-12-16(10-17(13-27)24-28-20-4-2-3-5-21(20)29-24)11-19(26)23(22)31-14-15-6-8-18(25)9-7-15/h2-12H,14H2,1H3,(H,28,29)/b17-10+.

What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile?

(E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile has a molecular weight of 539.23 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 126375652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).