3-[4-[1-(3H-benzimidazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid

C26H22N2O2 — CID 66802302

About 3-[4-[1-(3H-benzimidazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid

3-[4-[1-(3H-benzimidazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 66802302) has the molecular formula C26H22N2O2 and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-[4-[1-(3H-benzimidazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[1-(3H-benzimidazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 66802302
• Molecular Formula: C26H22N2O2
• Molecular Weight: 394.47 g/mol
• Exact Mass: 394.17
• IUPAC Name: 3-[4-[1-(3H-benzimidazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2nc[nH]c2c1)c1ccccc1
• InChI: InChI=1S/C26H22N2O2/c1-2-22(19-6-4-3-5-7-19)26(21-13-14-23-24(16-21)28-17-27-23)20-11-8-18(9-12-20)10-15-25(29)30/h3-17H,2H2,1H3,(H,27,28)(H,29,30)
• InChIKey: KUIJCZWHBYMGOS-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 65.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.47
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(3H-benzimidazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of 3-[4-[1-(3H-benzimidazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid (CID 66802302) is 3-[4-[1-(3H-benzimidazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-[1-(3H-benzimidazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?

The canonical SMILES for 3-[4-[1-(3H-benzimidazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2nc[nH]c2c1)c1ccccc1.

What is the InChIKey of 3-[4-[1-(3H-benzimidazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?

The InChIKey is KUIJCZWHBYMGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O2/c1-2-22(19-6-4-3-5-7-19)26(21-13-14-23-24(16-21)28-17-27-23)20-11-8-18(9-12-20)10-15-25(29)30/h3-17H,2H2,1H3,(H,27,28)(H,29,30).

What are the key properties of 3-[4-[1-(3H-benzimidazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid?

3-[4-[1-(3H-benzimidazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 394.47 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-(3H-benzimidazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 66802302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).