2-[2-[4-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-hydroxyphenoxy]methyl]triazol-1-yl]-3-(1,3-dihydroxypropan-2-yloxy)propoxy]propane-1,3-diol

C27H33N3O10 — CID 62706989

IUPAC2-[2-[4-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-hydroxyphenoxy]methyl]triazol-1-yl]-3-(1,3-dihydroxypropan-2-yloxy)propoxy]propane-1,3-diol
SMILESOCC(CO)OCC(COC(CO)CO)n1cc(COc2cc(O)cc(/C=C/c3ccc4c(c3)OCO4)c2)nn1
InChIInChI=1S/C27H33N3O10/c31-10-24(11-32)37-15-21(16-38-25(12-33)13-34)30-9-20(28-29-30)14-36-23-6-19(5-22(35)8-23)2-1-18-3-4-26-27(7-18)40-17-39-26/h1-9,21,24-25,31-35H,10-17H2/b2-1+
InChIKeyDVUHOOHBRSNUTQ-OWOJBTEDSA-N
MW559.57 g/mol
LogP0.74
Rot. Bonds16

About 2-[2-[4-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-hydroxyphenoxy]methyl]triazol-1-yl]-3-(1,3-dihydroxypropan-2-yloxy)propoxy]propane-1,3-diol

2-[2-[4-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-hydroxyphenoxy]methyl]triazol-1-yl]-3-(1,3-dihydroxypropan-2-yloxy)propoxy]propane-1,3-diol (PubChem CID 62706989) has the molecular formula C27H33N3O10 and a molecular weight of 559.57 g/mol. Its IUPAC name is 2-[2-[4-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-hydroxyphenoxy]methyl]triazol-1-yl]-3-(1,3-dihydroxypropan-2-yloxy)propoxy]propane-1,3-diol.

Molecular Properties

Compound Name2-[2-[4-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-hydroxyphenoxy]methyl]triazol-1-yl]-3-(1,3-dihydroxypropan-2-yloxy)propoxy]propane-1,3-diol
PubChem CID62706989
Molecular FormulaC27H33N3O10
Molecular Weight559.57 g/mol
Exact Mass559.22
IUPAC Name2-[2-[4-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-hydroxyphenoxy]methyl]triazol-1-yl]-3-(1,3-dihydroxypropan-2-yloxy)propoxy]propane-1,3-diol
SMILESOCC(CO)OCC(COC(CO)CO)n1cc(COc2cc(O)cc(/C=C/c3ccc4c(c3)OCO4)c2)nn1
InChIInChI=1S/C27H33N3O10/c31-10-24(11-32)37-15-21(16-38-25(12-33)13-34)30-9-20(28-29-30)14-36-23-6-19(5-22(35)8-23)2-1-18-3-4-26-27(7-18)40-17-39-26/h1-9,21,24-25,31-35H,10-17H2/b2-1+
InChIKeyDVUHOOHBRSNUTQ-OWOJBTEDSA-N
XLogP0.74
TPSA178.01 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.57
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-hydroxyphenoxy]methyl]triazol-1-yl]-3-(1,3-dihydroxypropan-2-yloxy)propoxy]propane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-hydroxyphenoxy]methyl]triazol-1-yl]-3-(1,3-dihydroxypropan-2-yloxy)propoxy]propane-1,3-diol?
The IUPAC name of 2-[2-[4-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-hydroxyphenoxy]methyl]triazol-1-yl]-3-(1,3-dihydroxypropan-2-yloxy)propoxy]propane-1,3-diol (CID 62706989) is 2-[2-[4-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-hydroxyphenoxy]methyl]triazol-1-yl]-3-(1,3-dihydroxypropan-2-yloxy)propoxy]propane-1,3-diol.
What is the SMILES notation for 2-[2-[4-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-hydroxyphenoxy]methyl]triazol-1-yl]-3-(1,3-dihydroxypropan-2-yloxy)propoxy]propane-1,3-diol?
The canonical SMILES for 2-[2-[4-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-hydroxyphenoxy]methyl]triazol-1-yl]-3-(1,3-dihydroxypropan-2-yloxy)propoxy]propane-1,3-diol is OCC(CO)OCC(COC(CO)CO)n1cc(COc2cc(O)cc(/C=C/c3ccc4c(c3)OCO4)c2)nn1.
What is the InChIKey of 2-[2-[4-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-hydroxyphenoxy]methyl]triazol-1-yl]-3-(1,3-dihydroxypropan-2-yloxy)propoxy]propane-1,3-diol?
The InChIKey is DVUHOOHBRSNUTQ-OWOJBTEDSA-N. The full InChI is InChI=1S/C27H33N3O10/c31-10-24(11-32)37-15-21(16-38-25(12-33)13-34)30-9-20(28-29-30)14-36-23-6-19(5-22(35)8-23)2-1-18-3-4-26-27(7-18)40-17-39-26/h1-9,21,24-25,31-35H,10-17H2/b2-1+.
What are the key properties of 2-[2-[4-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-hydroxyphenoxy]methyl]triazol-1-yl]-3-(1,3-dihydroxypropan-2-yloxy)propoxy]propane-1,3-diol?
2-[2-[4-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-hydroxyphenoxy]methyl]triazol-1-yl]-3-(1,3-dihydroxypropan-2-yloxy)propoxy]propane-1,3-diol has a molecular weight of 559.57 g/mol, XLogP of 0.74, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-5-hydroxyphenoxy]methyl]triazol-1-yl]-3-(1,3-dihydroxypropan-2-yloxy)propoxy]propane-1,3-diol is sourced from PubChem (CID 62706989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).