1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine

C35H44N2O2 — CID 144608980

About 1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine

1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine (PubChem CID 144608980) has the molecular formula C35H44N2O2 and a molecular weight of 524.75 g/mol. Its IUPAC name is 1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine.

Molecular Properties

• Compound Name: 1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine
• PubChem CID: 144608980
• Molecular Formula: C35H44N2O2
• Molecular Weight: 524.75 g/mol
• Exact Mass: 524.34
• IUPAC Name: 1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine
• SMILES: CC/C(=C(/c1ccc(OCCCN2CCCC2)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
• InChI: InChI=1S/C35H44N2O2/c1-2-34(29-11-4-3-5-12-29)35(31-15-19-33(20-16-31)39-28-26-37-23-8-9-24-37)30-13-17-32(18-14-30)38-27-10-25-36-21-6-7-22-36/h3-5,11-20H,2,6-10,21-28H2,1H3/b35-34+
• InChIKey: CMAFPTJZNBYIED-XAHDOWKMSA-N
• XLogP: 7.39
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.75
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine?

The IUPAC name of 1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine (CID 144608980) is 1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine.

What is the SMILES notation for 1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine?

The canonical SMILES for 1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine is CC/C(=C(/c1ccc(OCCCN2CCCC2)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1.

What is the InChIKey of 1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine?

The InChIKey is CMAFPTJZNBYIED-XAHDOWKMSA-N. The full InChI is InChI=1S/C35H44N2O2/c1-2-34(29-11-4-3-5-12-29)35(31-15-19-33(20-16-31)39-28-26-37-23-8-9-24-37)30-13-17-32(18-14-30)38-27-10-25-36-21-6-7-22-36/h3-5,11-20H,2,6-10,21-28H2,1H3/b35-34+.

What are the key properties of 1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine?

1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine has a molecular weight of 524.75 g/mol, XLogP of 7.39, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]phenoxy]propyl]pyrrolidine is sourced from PubChem (CID 144608980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).