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

C28H24BrN3O2 — CID 126070664

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

(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enenitrile (PubChem CID 126070664) has the molecular formula C28H24BrN3O2 and a molecular weight of 514.42 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enenitrile
• PubChem CID: 126070664
• Molecular Formula: C28H24BrN3O2
• Molecular Weight: 514.42 g/mol
• Exact Mass: 513.11
• IUPAC Name: (E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enenitrile
• SMILES: C=CCc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(OCC)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C28H24BrN3O2/c1-3-7-21-14-20(15-22(17-30)28-31-24-8-5-6-9-25(24)32-28)16-26(33-4-2)27(21)34-18-19-10-12-23(29)13-11-19/h3,5-6,8-16H,1,4,7,18H2,2H3,(H,31,32)/b22-15+
• InChIKey: CMCZSDDGLLIFKT-PXLXIMEGSA-N
• XLogP: 7.10
• TPSA: 70.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.42
LogP ≤ 5	7.10
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enenitrile (CID 126070664) is (E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enenitrile.

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

The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enenitrile is C=CCc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(OCC)c1OCc1ccc(Br)cc1.

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

The InChIKey is CMCZSDDGLLIFKT-PXLXIMEGSA-N. The full InChI is InChI=1S/C28H24BrN3O2/c1-3-7-21-14-20(15-22(17-30)28-31-24-8-5-6-9-25(24)32-28)16-26(33-4-2)27(21)34-18-19-10-12-23(29)13-11-19/h3,5-6,8-16H,1,4,7,18H2,2H3,(H,31,32)/b22-15+.

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

(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enenitrile has a molecular weight of 514.42 g/mol, XLogP of 7.10, 9 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-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enenitrile is sourced from PubChem (CID 126070664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).