2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-[(E)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazole

C44H50N6O2 — CID 15291583

IUPAC2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-[(E)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazole
SMILESC(=C/Cn1c(-c2ccc(OCCCN3CCCC3)cc2)nc2ccccc21)\Cn1c(-c2ccc(OCCCN3CCCC3)cc2)nc2ccccc21
InChIInChI=1S/C44H50N6O2/c1-3-15-41-39(13-1)45-43(35-17-21-37(22-18-35)51-33-11-29-47-25-5-6-26-47)49(41)31-9-10-32-50-42-16-4-2-14-40(42)46-44(50)36-19-23-38(24-20-36)52-34-12-30-48-27-7-8-28-48/h1-4,9-10,13-24H,5-8,11-12,25-34H2/b10-9+
InChIKeyAPMOACCZLSVUQN-MDZDMXLPSA-N
MW694.92 g/mol
LogP8.71
Rot. Bonds16

About 2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-[(E)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazole

2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-[(E)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazole (PubChem CID 15291583) has the molecular formula C44H50N6O2 and a molecular weight of 694.92 g/mol. Its IUPAC name is 2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-[(E)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazole.

Molecular Properties

Compound Name2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-[(E)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazole
PubChem CID15291583
Molecular FormulaC44H50N6O2
Molecular Weight694.92 g/mol
Exact Mass694.40
IUPAC Name2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-[(E)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazole
SMILESC(=C/Cn1c(-c2ccc(OCCCN3CCCC3)cc2)nc2ccccc21)\Cn1c(-c2ccc(OCCCN3CCCC3)cc2)nc2ccccc21
InChIInChI=1S/C44H50N6O2/c1-3-15-41-39(13-1)45-43(35-17-21-37(22-18-35)51-33-11-29-47-25-5-6-26-47)49(41)31-9-10-32-50-42-16-4-2-14-40(42)46-44(50)36-19-23-38(24-20-36)52-34-12-30-48-27-7-8-28-48/h1-4,9-10,13-24H,5-8,11-12,25-34H2/b10-9+
InChIKeyAPMOACCZLSVUQN-MDZDMXLPSA-N
XLogP8.71
TPSA60.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.92
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-[(E)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazole?
The IUPAC name of 2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-[(E)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazole (CID 15291583) is 2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-[(E)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazole.
What is the SMILES notation for 2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-[(E)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazole?
The canonical SMILES for 2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-[(E)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazole is C(=C/Cn1c(-c2ccc(OCCCN3CCCC3)cc2)nc2ccccc21)\Cn1c(-c2ccc(OCCCN3CCCC3)cc2)nc2ccccc21.
What is the InChIKey of 2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-[(E)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazole?
The InChIKey is APMOACCZLSVUQN-MDZDMXLPSA-N. The full InChI is InChI=1S/C44H50N6O2/c1-3-15-41-39(13-1)45-43(35-17-21-37(22-18-35)51-33-11-29-47-25-5-6-26-47)49(41)31-9-10-32-50-42-16-4-2-14-40(42)46-44(50)36-19-23-38(24-20-36)52-34-12-30-48-27-7-8-28-48/h1-4,9-10,13-24H,5-8,11-12,25-34H2/b10-9+.
What are the key properties of 2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-[(E)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazole?
2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-[(E)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazole has a molecular weight of 694.92 g/mol, XLogP of 8.71, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-[(E)-4-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]benzimidazol-1-yl]but-2-enyl]benzimidazole is sourced from PubChem (CID 15291583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).