[4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate

C33H37NO6 — CID 67847224

IUPAC[4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate
SMILESCC/C(=C(/c1ccc(OCC(O)CNC2CCCC2)cc1)c1ccc(OC(C)=O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C33H37NO6/c1-3-30(25-12-17-31-32(18-25)39-21-38-31)33(24-10-15-29(16-11-24)40-22(2)35)23-8-13-28(14-9-23)37-20-27(36)19-34-26-6-4-5-7-26/h8-18,26-27,34,36H,3-7,19-21H2,1-2H3/b33-30+
InChIKeyXSSKHNPHLJCYNF-KKYHWDRJSA-N
MW543.66 g/mol
LogP5.98
Rot. Bonds11

About [4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate

[4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate (PubChem CID 67847224) has the molecular formula C33H37NO6 and a molecular weight of 543.66 g/mol. Its IUPAC name is [4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate
PubChem CID67847224
Molecular FormulaC33H37NO6
Molecular Weight543.66 g/mol
Exact Mass543.26
IUPAC Name[4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate
SMILESCC/C(=C(/c1ccc(OCC(O)CNC2CCCC2)cc1)c1ccc(OC(C)=O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C33H37NO6/c1-3-30(25-12-17-31-32(18-25)39-21-38-31)33(24-10-15-29(16-11-24)40-22(2)35)23-8-13-28(14-9-23)37-20-27(36)19-34-26-6-4-5-7-26/h8-18,26-27,34,36H,3-7,19-21H2,1-2H3/b33-30+
InChIKeyXSSKHNPHLJCYNF-KKYHWDRJSA-N
XLogP5.98
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 55.98
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-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate
CID 67847181
4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenol
CID 67847030
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-hydroxy-3-(methylamino)propoxy]phenyl]but-1-enyl]phenyl] acetate
CID 67847072
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(ethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate
CID 67847156
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate
CID 67846876
[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-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 67846627
[4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate
CID 67846802
1-[4-[2-(1,3-benzodioxol-5-yl)-1-[4-(methoxymethoxy)phenyl]but-1-enyl]phenoxy]-3-(methylamino)propan-2-ol
CID 67846564
1-[4-[(2R)-3-(cycloheptylamino)-2-hydroxypropoxy]phenyl]propan-1-one
CID 2102296
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] acetate
CID 67847001
[4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] cyclopropanecarboxylate
CID 67846928

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate?
The IUPAC name of [4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate (CID 67847224) is [4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate is CC/C(=C(/c1ccc(OCC(O)CNC2CCCC2)cc1)c1ccc(OC(C)=O)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of [4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate?
The InChIKey is XSSKHNPHLJCYNF-KKYHWDRJSA-N. The full InChI is InChI=1S/C33H37NO6/c1-3-30(25-12-17-31-32(18-25)39-21-38-31)33(24-10-15-29(16-11-24)40-22(2)35)23-8-13-28(14-9-23)37-20-27(36)19-34-26-6-4-5-7-26/h8-18,26-27,34,36H,3-7,19-21H2,1-2H3/b33-30+.
What are the key properties of [4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate?
[4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate has a molecular weight of 543.66 g/mol, XLogP of 5.98, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate is sourced from PubChem (CID 67847224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).