[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]but-1-enyl]phenyl] acetate

C29H31NO6 — CID 67847072

IUPAC[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]but-1-enyl]phenyl] acetate
SMILESCCC(=C(c1ccc(OCC(O)CNC)cc1)c1ccc(OC(C)=O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C29H31NO6/c1-4-26(22-9-14-27-28(15-22)35-18-34-27)29(21-7-12-25(13-8-21)36-19(2)31)20-5-10-24(11-6-20)33-17-23(32)16-30-3/h5-15,23,30,32H,4,16-18H2,1-3H3
InChIKeyWPPFCFIVHQMUCF-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.67
Rot. Bonds10

About [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]but-1-enyl]phenyl] acetate

[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]but-1-enyl]phenyl] acetate (PubChem CID 67847072) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]but-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]but-1-enyl]phenyl] acetate
PubChem CID67847072
Molecular FormulaC29H31NO6
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Name[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]but-1-enyl]phenyl] acetate
SMILESCCC(=C(c1ccc(OCC(O)CNC)cc1)c1ccc(OC(C)=O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C29H31NO6/c1-4-26(22-9-14-27-28(15-22)35-18-34-27)29(21-7-12-25(13-8-21)36-19(2)31)20-5-10-24(11-6-20)33-17-23(32)16-30-3/h5-15,23,30,32H,4,16-18H2,1-3H3
InChIKeyWPPFCFIVHQMUCF-UHFFFAOYSA-N
XLogP4.67
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(ethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate
CID 67847156
1-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-3-(methylamino)propan-2-ol
CID 67846564
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate
CID 67846876
[4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate
CID 67847224
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(ethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate
CID 67846647
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate
CID 67847181
[4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate
CID 67846802
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] acetate
CID 67847001
4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol
CID 67847030
4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol
CID 67846690
[4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] cyclopropanecarboxylate
CID 67846928
[4-[(E)-1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] benzoate
CID 67847250

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]but-1-enyl]phenyl] acetate?
The IUPAC name of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]but-1-enyl]phenyl] acetate (CID 67847072) is [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]but-1-enyl]phenyl] acetate.
What is the SMILES notation for [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]but-1-enyl]phenyl] acetate?
The canonical SMILES for [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]but-1-enyl]phenyl] acetate is CCC(=C(c1ccc(OCC(O)CNC)cc1)c1ccc(OC(C)=O)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]but-1-enyl]phenyl] acetate?
The InChIKey is WPPFCFIVHQMUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO6/c1-4-26(22-9-14-27-28(15-22)35-18-34-27)29(21-7-12-25(13-8-21)36-19(2)31)20-5-10-24(11-6-20)33-17-23(32)16-30-3/h5-15,23,30,32H,4,16-18H2,1-3H3.
What are the key properties of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]but-1-enyl]phenyl] acetate?
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]but-1-enyl]phenyl] acetate has a molecular weight of 489.57 g/mol, XLogP of 4.67, 10 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-[2-hydroxy-3-(methylamino)propoxy]phenyl]but-1-enyl]phenyl] acetate is sourced from PubChem (CID 67847072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).