[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(1,3-dipyrrolidin-1-ylpropan-2-yloxy)phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate

C38H44N2O5 — CID 67846911

About [4-[2-(1,3-benzodioxol-5-yl)-1-[4-(1,3-dipyrrolidin-1-ylpropan-2-yloxy)phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate

[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(1,3-dipyrrolidin-1-ylpropan-2-yloxy)phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate (PubChem CID 67846911) has the molecular formula C38H44N2O5 and a molecular weight of 608.78 g/mol. Its IUPAC name is [4-[2-(1,3-benzodioxol-5-yl)-1-[4-(1,3-dipyrrolidin-1-ylpropan-2-yloxy)phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate.

Molecular Properties

• Compound Name: [4-[2-(1,3-benzodioxol-5-yl)-1-[4-(1,3-dipyrrolidin-1-ylpropan-2-yloxy)phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate
• PubChem CID: 67846911
• Molecular Formula: C38H44N2O5
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.33
• IUPAC Name: [4-[2-(1,3-benzodioxol-5-yl)-1-[4-(1,3-dipyrrolidin-1-ylpropan-2-yloxy)phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate
• SMILES: CCC(=C(c1ccc(OC(=O)C2CC2)cc1)c1ccc(OC(CN2CCCC2)CN2CCCC2)cc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C38H44N2O5/c1-2-34(30-13-18-35-36(23-30)43-26-42-35)37(28-11-16-32(17-12-28)45-38(41)29-7-8-29)27-9-14-31(15-10-27)44-33(24-39-19-3-4-20-39)25-40-21-5-6-22-40/h9-18,23,29,33H,2-8,19-22,24-26H2,1H3
• InChIKey: FUEPABCYFDSYBV-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 60.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-(1,3-dipyrrolidin-1-ylpropan-2-yloxy)phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate?

The IUPAC name of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-(1,3-dipyrrolidin-1-ylpropan-2-yloxy)phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate (CID 67846911) is [4-[2-(1,3-benzodioxol-5-yl)-1-[4-(1,3-dipyrrolidin-1-ylpropan-2-yloxy)phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate.

What is the SMILES notation for [4-[2-(1,3-benzodioxol-5-yl)-1-[4-(1,3-dipyrrolidin-1-ylpropan-2-yloxy)phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate?

The canonical SMILES for [4-[2-(1,3-benzodioxol-5-yl)-1-[4-(1,3-dipyrrolidin-1-ylpropan-2-yloxy)phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate is CCC(=C(c1ccc(OC(=O)C2CC2)cc1)c1ccc(OC(CN2CCCC2)CN2CCCC2)cc1)c1ccc2c(c1)OCO2.

What is the InChIKey of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-(1,3-dipyrrolidin-1-ylpropan-2-yloxy)phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate?

The InChIKey is FUEPABCYFDSYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N2O5/c1-2-34(30-13-18-35-36(23-30)43-26-42-35)37(28-11-16-32(17-12-28)45-38(41)29-7-8-29)27-9-14-31(15-10-27)44-33(24-39-19-3-4-20-39)25-40-21-5-6-22-40/h9-18,23,29,33H,2-8,19-22,24-26H2,1H3.

What are the key properties of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-(1,3-dipyrrolidin-1-ylpropan-2-yloxy)phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate?

[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(1,3-dipyrrolidin-1-ylpropan-2-yloxy)phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate has a molecular weight of 608.78 g/mol, XLogP of 7.04, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(1,3-benzodioxol-5-yl)-1-[4-(1,3-dipyrrolidin-1-ylpropan-2-yloxy)phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 67846911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).