[1-[4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-(4-hydroxyphenyl)ethenyl]phenoxy]-3-piperidin-1-ylpropan-2-yl] acetate

C34H37NO6 — CID 67846795

About [1-[4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-(4-hydroxyphenyl)ethenyl]phenoxy]-3-piperidin-1-ylpropan-2-yl] acetate

[1-[4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-(4-hydroxyphenyl)ethenyl]phenoxy]-3-piperidin-1-ylpropan-2-yl] acetate (PubChem CID 67846795) has the molecular formula C34H37NO6 and a molecular weight of 555.67 g/mol. Its IUPAC name is [1-[4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-(4-hydroxyphenyl)ethenyl]phenoxy]-3-piperidin-1-ylpropan-2-yl] acetate.

Molecular Properties

• Compound Name: [1-[4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-(4-hydroxyphenyl)ethenyl]phenoxy]-3-piperidin-1-ylpropan-2-yl] acetate
• PubChem CID: 67846795
• Molecular Formula: C34H37NO6
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.26
• IUPAC Name: [1-[4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-(4-hydroxyphenyl)ethenyl]phenoxy]-3-piperidin-1-ylpropan-2-yl] acetate
• SMILES: CC(=O)OC(COc1ccc(C(=C(c2ccc3c(c2)OCO3)C2CC2)c2ccc(O)cc2)cc1)CN1CCCCC1
• InChI: InChI=1S/C34H37NO6/c1-23(36)41-30(20-35-17-3-2-4-18-35)21-38-29-14-9-26(10-15-29)33(25-7-12-28(37)13-8-25)34(24-5-6-24)27-11-16-31-32(19-27)40-22-39-31/h7-16,19,24,30,37H,2-6,17-18,20-22H2,1H3
• InChIKey: GYJFLMXKQOYMGY-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 77.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-(4-hydroxyphenyl)ethenyl]phenoxy]-3-piperidin-1-ylpropan-2-yl] acetate?

The IUPAC name of [1-[4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-(4-hydroxyphenyl)ethenyl]phenoxy]-3-piperidin-1-ylpropan-2-yl] acetate (CID 67846795) is [1-[4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-(4-hydroxyphenyl)ethenyl]phenoxy]-3-piperidin-1-ylpropan-2-yl] acetate.

What is the SMILES notation for [1-[4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-(4-hydroxyphenyl)ethenyl]phenoxy]-3-piperidin-1-ylpropan-2-yl] acetate?

The canonical SMILES for [1-[4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-(4-hydroxyphenyl)ethenyl]phenoxy]-3-piperidin-1-ylpropan-2-yl] acetate is CC(=O)OC(COc1ccc(C(=C(c2ccc3c(c2)OCO3)C2CC2)c2ccc(O)cc2)cc1)CN1CCCCC1.

What is the InChIKey of [1-[4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-(4-hydroxyphenyl)ethenyl]phenoxy]-3-piperidin-1-ylpropan-2-yl] acetate?

The InChIKey is GYJFLMXKQOYMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO6/c1-23(36)41-30(20-35-17-3-2-4-18-35)21-38-29-14-9-26(10-15-29)33(25-7-12-28(37)13-8-25)34(24-5-6-24)27-11-16-31-32(19-27)40-22-39-31/h7-16,19,24,30,37H,2-6,17-18,20-22H2,1H3.

What are the key properties of [1-[4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-(4-hydroxyphenyl)ethenyl]phenoxy]-3-piperidin-1-ylpropan-2-yl] acetate?

[1-[4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-(4-hydroxyphenyl)ethenyl]phenoxy]-3-piperidin-1-ylpropan-2-yl] acetate has a molecular weight of 555.67 g/mol, XLogP of 6.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-(4-hydroxyphenyl)ethenyl]phenoxy]-3-piperidin-1-ylpropan-2-yl] acetate is sourced from PubChem (CID 67846795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).