(E)-3-phenyl-N-[5-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]pentyl]prop-2-enamide

C30H31N3O — CID 16992718

About (E)-3-phenyl-N-[5-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]pentyl]prop-2-enamide

(E)-3-phenyl-N-[5-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]pentyl]prop-2-enamide (PubChem CID 16992718) has the molecular formula C30H31N3O and a molecular weight of 449.60 g/mol. Its IUPAC name is (E)-3-phenyl-N-[5-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]pentyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-phenyl-N-[5-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]pentyl]prop-2-enamide
• PubChem CID: 16992718
• Molecular Formula: C30H31N3O
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.25
• IUPAC Name: (E)-3-phenyl-N-[5-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]pentyl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccccc1)NCCCCCc1nc2ccccc2n1C/C=C/c1ccccc1
• InChI: InChI=1S/C30H31N3O/c34-30(22-21-26-15-6-2-7-16-26)31-23-11-3-8-20-29-32-27-18-9-10-19-28(27)33(29)24-12-17-25-13-4-1-5-14-25/h1-2,4-7,9-10,12-19,21-22H,3,8,11,20,23-24H2,(H,31,34)/b17-12+,22-21+
• InChIKey: PZFHFJKWJPTWNC-DHLXVRQESA-N
• XLogP: 6.29
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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)-3-phenyl-N-[5-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]pentyl]prop-2-enamide?

The IUPAC name of (E)-3-phenyl-N-[5-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]pentyl]prop-2-enamide (CID 16992718) is (E)-3-phenyl-N-[5-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]pentyl]prop-2-enamide.

What is the SMILES notation for (E)-3-phenyl-N-[5-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]pentyl]prop-2-enamide?

The canonical SMILES for (E)-3-phenyl-N-[5-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]pentyl]prop-2-enamide is O=C(/C=C/c1ccccc1)NCCCCCc1nc2ccccc2n1C/C=C/c1ccccc1.

What is the InChIKey of (E)-3-phenyl-N-[5-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]pentyl]prop-2-enamide?

The InChIKey is PZFHFJKWJPTWNC-DHLXVRQESA-N. The full InChI is InChI=1S/C30H31N3O/c34-30(22-21-26-15-6-2-7-16-26)31-23-11-3-8-20-29-32-27-18-9-10-19-28(27)33(29)24-12-17-25-13-4-1-5-14-25/h1-2,4-7,9-10,12-19,21-22H,3,8,11,20,23-24H2,(H,31,34)/b17-12+,22-21+.

What are the key properties of (E)-3-phenyl-N-[5-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]pentyl]prop-2-enamide?

(E)-3-phenyl-N-[5-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]pentyl]prop-2-enamide has a molecular weight of 449.60 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-phenyl-N-[5-[1-[(E)-3-phenylprop-2-enyl]benzimidazol-2-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 16992718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).