(E)-1-[4-[[6-[4-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]methyl]phenyl]-8-hydroxyoct-1-en-3-one

C30H33N3O2 — CID 142922671

About (E)-1-[4-[[6-[4-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]methyl]phenyl]-8-hydroxyoct-1-en-3-one

(E)-1-[4-[[6-[4-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]methyl]phenyl]-8-hydroxyoct-1-en-3-one (PubChem CID 142922671) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is (E)-1-[4-[[6-[4-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]methyl]phenyl]-8-hydroxyoct-1-en-3-one.

Molecular Properties

• Compound Name: (E)-1-[4-[[6-[4-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]methyl]phenyl]-8-hydroxyoct-1-en-3-one
• PubChem CID: 142922671
• Molecular Formula: C30H33N3O2
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.26
• IUPAC Name: (E)-1-[4-[[6-[4-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]methyl]phenyl]-8-hydroxyoct-1-en-3-one
• SMILES: CN(C)c1ccc(-c2ccc3nc(Cc4ccc(/C=C/C(=O)CCCCCO)cc4)[nH]c3c2)cc1
• InChI: InChI=1S/C30H33N3O2/c1-33(2)26-15-12-24(13-16-26)25-14-18-28-29(21-25)32-30(31-28)20-23-9-7-22(8-10-23)11-17-27(35)6-4-3-5-19-34/h7-18,21,34H,3-6,19-20H2,1-2H3,(H,31,32)/b17-11+
• InChIKey: TXMGJSYHXGZAKS-GZTJUZNOSA-N
• XLogP: 6.02
• TPSA: 69.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[6-[4-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]methyl]phenyl]-8-hydroxyoct-1-en-3-one?

The IUPAC name of (E)-1-[4-[[6-[4-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]methyl]phenyl]-8-hydroxyoct-1-en-3-one (CID 142922671) is (E)-1-[4-[[6-[4-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]methyl]phenyl]-8-hydroxyoct-1-en-3-one.

What is the SMILES notation for (E)-1-[4-[[6-[4-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]methyl]phenyl]-8-hydroxyoct-1-en-3-one?

The canonical SMILES for (E)-1-[4-[[6-[4-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]methyl]phenyl]-8-hydroxyoct-1-en-3-one is CN(C)c1ccc(-c2ccc3nc(Cc4ccc(/C=C/C(=O)CCCCCO)cc4)[nH]c3c2)cc1.

What is the InChIKey of (E)-1-[4-[[6-[4-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]methyl]phenyl]-8-hydroxyoct-1-en-3-one?

The InChIKey is TXMGJSYHXGZAKS-GZTJUZNOSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-33(2)26-15-12-24(13-16-26)25-14-18-28-29(21-25)32-30(31-28)20-23-9-7-22(8-10-23)11-17-27(35)6-4-3-5-19-34/h7-18,21,34H,3-6,19-20H2,1-2H3,(H,31,32)/b17-11+.

What are the key properties of (E)-1-[4-[[6-[4-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]methyl]phenyl]-8-hydroxyoct-1-en-3-one?

(E)-1-[4-[[6-[4-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]methyl]phenyl]-8-hydroxyoct-1-en-3-one has a molecular weight of 467.61 g/mol, XLogP of 6.02, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[[6-[4-(dimethylamino)phenyl]-1H-benzimidazol-2-yl]methyl]phenyl]-8-hydroxyoct-1-en-3-one is sourced from PubChem (CID 142922671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).