[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate

C36H41NO5 — CID 67846544

About [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate

[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate (PubChem CID 67846544) has the molecular formula C36H41NO5 and a molecular weight of 567.73 g/mol. Its IUPAC name is [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate.

Molecular Properties

• Compound Name: [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate
• PubChem CID: 67846544
• Molecular Formula: C36H41NO5
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.30
• IUPAC Name: [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate
• SMILES: CCC(=C(c1ccc(OCCNCC2CCCCC2)cc1)c1ccc(OC(=O)C2CC2)cc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C36H41NO5/c1-2-32(29-14-19-33-34(22-29)41-24-40-33)35(27-12-17-31(18-13-27)42-36(38)28-8-9-28)26-10-15-30(16-11-26)39-21-20-37-23-25-6-4-3-5-7-25/h10-19,22,25,28,37H,2-9,20-21,23-24H2,1H3
• InChIKey: DWDXKONEVRRBDL-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate?

The IUPAC name of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate (CID 67846544) is [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate.

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

The canonical SMILES for [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate is CCC(=C(c1ccc(OCCNCC2CCCCC2)cc1)c1ccc(OC(=O)C2CC2)cc1)c1ccc2c(c1)OCO2.

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

The InChIKey is DWDXKONEVRRBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41NO5/c1-2-32(29-14-19-33-34(22-29)41-24-40-33)35(27-12-17-31(18-13-27)42-36(38)28-8-9-28)26-10-15-30(16-11-26)39-21-20-37-23-25-6-4-3-5-7-25/h10-19,22,25,28,37H,2-9,20-21,23-24H2,1H3.

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

[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate has a molecular weight of 567.73 g/mol, XLogP of 7.65, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 67846544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).