[1-(2-chlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate

C21H16ClN3O4 — CID 118733083

IUPAC[1-(2-chlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)OCc1cn(-c2ccccc2Cl)nn1
InChIInChI=1S/C21H16ClN3O4/c22-17-6-2-3-7-18(17)25-12-16(23-24-25)13-27-21(26)8-4-1-5-15-9-10-19-20(11-15)29-14-28-19/h1-12H,13-14H2/b5-1+,8-4+
InChIKeyDMQMDFIWFBKURM-LZSLGQGWSA-N
MW409.83 g/mol
LogP3.96
Rot. Bonds6

About [1-(2-chlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate

[1-(2-chlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate (PubChem CID 118733083) has the molecular formula C21H16ClN3O4 and a molecular weight of 409.83 g/mol. Its IUPAC name is [1-(2-chlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate.

Molecular Properties

Compound Name[1-(2-chlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
PubChem CID118733083
Molecular FormulaC21H16ClN3O4
Molecular Weight409.83 g/mol
Exact Mass409.08
IUPAC Name[1-(2-chlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
SMILESO=C(/C=C/C=C/c1ccc2c(c1)OCO2)OCc1cn(-c2ccccc2Cl)nn1
InChIInChI=1S/C21H16ClN3O4/c22-17-6-2-3-7-18(17)25-12-16(23-24-25)13-27-21(26)8-4-1-5-15-9-10-19-20(11-15)29-14-28-19/h1-12H,13-14H2/b5-1+,8-4+
InChIKeyDMQMDFIWFBKURM-LZSLGQGWSA-N
XLogP3.96
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The IUPAC name of [1-(2-chlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate (CID 118733083) is [1-(2-chlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate.
What is the SMILES notation for [1-(2-chlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The canonical SMILES for [1-(2-chlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate is O=C(/C=C/C=C/c1ccc2c(c1)OCO2)OCc1cn(-c2ccccc2Cl)nn1.
What is the InChIKey of [1-(2-chlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The InChIKey is DMQMDFIWFBKURM-LZSLGQGWSA-N. The full InChI is InChI=1S/C21H16ClN3O4/c22-17-6-2-3-7-18(17)25-12-16(23-24-25)13-27-21(26)8-4-1-5-15-9-10-19-20(11-15)29-14-28-19/h1-12H,13-14H2/b5-1+,8-4+.
What are the key properties of [1-(2-chlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
[1-(2-chlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate has a molecular weight of 409.83 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate is sourced from PubChem (CID 118733083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).