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

C21H15Cl2N3O4 — CID 118733175

IUPAC[1-(3,4-dichlorophenyl)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(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C21H15Cl2N3O4/c22-17-7-6-16(10-18(17)23)26-11-15(24-25-26)12-28-21(27)4-2-1-3-14-5-8-19-20(9-14)30-13-29-19/h1-11H,12-13H2/b3-1+,4-2+
InChIKeyQUQKIUSBNPMBAV-ZPUQHVIOSA-N
MW444.27 g/mol
LogP4.62
Rot. Bonds6

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

[1-(3,4-dichlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate (PubChem CID 118733175) has the molecular formula C21H15Cl2N3O4 and a molecular weight of 444.27 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate.

Molecular Properties

Compound Name[1-(3,4-dichlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
PubChem CID118733175
Molecular FormulaC21H15Cl2N3O4
Molecular Weight444.27 g/mol
Exact Mass443.04
IUPAC Name[1-(3,4-dichlorophenyl)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(-c2ccc(Cl)c(Cl)c2)nn1
InChIInChI=1S/C21H15Cl2N3O4/c22-17-7-6-16(10-18(17)23)26-11-15(24-25-26)12-28-21(27)4-2-1-3-14-5-8-19-20(9-14)30-13-29-19/h1-11H,12-13H2/b3-1+,4-2+
InChIKeyQUQKIUSBNPMBAV-ZPUQHVIOSA-N
XLogP4.62
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.27
LogP ≤ 54.62
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-(3,4-dichlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The IUPAC name of [1-(3,4-dichlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate (CID 118733175) is [1-(3,4-dichlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate.
What is the SMILES notation for [1-(3,4-dichlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The canonical SMILES for [1-(3,4-dichlorophenyl)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(-c2ccc(Cl)c(Cl)c2)nn1.
What is the InChIKey of [1-(3,4-dichlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
The InChIKey is QUQKIUSBNPMBAV-ZPUQHVIOSA-N. The full InChI is InChI=1S/C21H15Cl2N3O4/c22-17-7-6-16(10-18(17)23)26-11-15(24-25-26)12-28-21(27)4-2-1-3-14-5-8-19-20(9-14)30-13-29-19/h1-11H,12-13H2/b3-1+,4-2+.
What are the key properties of [1-(3,4-dichlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate?
[1-(3,4-dichlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate has a molecular weight of 444.27 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate is sourced from PubChem (CID 118733175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).