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

C32H35NO6 — CID 67846647

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

[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(ethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate (PubChem CID 67846647) has the molecular formula C32H35NO6 and a molecular weight of 529.63 g/mol. Its IUPAC name is [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(ethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate.

Molecular Properties

• Compound Name: [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(ethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate
• PubChem CID: 67846647
• Molecular Formula: C32H35NO6
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.25
• IUPAC Name: [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(ethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate
• SMILES: CCNCC(O)COc1ccc(C(=C(CC)c2ccc3c(c2)OCO3)c2ccc(OC(=O)C3CC3)cc2)cc1
• InChI: InChI=1S/C32H35NO6/c1-3-28(24-11-16-29-30(17-24)38-20-37-29)31(22-9-14-27(15-10-22)39-32(35)23-5-6-23)21-7-12-26(13-8-21)36-19-25(34)18-33-4-2/h7-17,23,25,33-34H,3-6,18-20H2,1-2H3
• InChIKey: BVQKMGIYGTXUOZ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 86.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
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-[3-(ethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate?

The IUPAC name of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(ethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate (CID 67846647) is [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(ethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate.

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

The canonical SMILES for [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(ethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate is CCNCC(O)COc1ccc(C(=C(CC)c2ccc3c(c2)OCO3)c2ccc(OC(=O)C3CC3)cc2)cc1.

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

The InChIKey is BVQKMGIYGTXUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO6/c1-3-28(24-11-16-29-30(17-24)38-20-37-29)31(22-9-14-27(15-10-22)39-32(35)23-5-6-23)21-7-12-26(13-8-21)36-19-25(34)18-33-4-2/h7-17,23,25,33-34H,3-6,18-20H2,1-2H3.

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

[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(ethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate has a molecular weight of 529.63 g/mol, XLogP of 5.45, 12 rotatable bonds, 2 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-[3-(ethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 67846647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).