(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile

C26H21BrIN3O3 — CID 126397055

About (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile

(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 126397055) has the molecular formula C26H21BrIN3O3 and a molecular weight of 630.28 g/mol. Its IUPAC name is (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
• PubChem CID: 126397055
• Molecular Formula: C26H21BrIN3O3
• Molecular Weight: 630.28 g/mol
• Exact Mass: 628.98
• IUPAC Name: (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile
• SMILES: CCOc1cc(/C=C(/C#N)c2nc3ccc(OC)cc3[nH]2)cc(I)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C26H21BrIN3O3/c1-3-33-24-12-17(11-21(28)25(24)34-15-16-4-6-19(27)7-5-16)10-18(14-29)26-30-22-9-8-20(32-2)13-23(22)31-26/h4-13H,3,15H2,1-2H3,(H,30,31)/b18-10-
• InChIKey: PXMXFDPXKHGGER-ZDLGFXPLSA-N
• XLogP: 6.98
• TPSA: 80.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.28
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 126397055) is (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile.

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

The canonical SMILES for (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2nc3ccc(OC)cc3[nH]2)cc(I)c1OCc1ccc(Br)cc1.

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

The InChIKey is PXMXFDPXKHGGER-ZDLGFXPLSA-N. The full InChI is InChI=1S/C26H21BrIN3O3/c1-3-33-24-12-17(11-21(28)25(24)34-15-16-4-6-19(27)7-5-16)10-18(14-29)26-30-22-9-8-20(32-2)13-23(22)31-26/h4-13H,3,15H2,1-2H3,(H,30,31)/b18-10-.

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

(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 630.28 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 126397055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).