[1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] benzoate

C25H27N3O4 — CID 54496267

IUPAC[1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] benzoate
SMILESCCC1OCC(C)(C(OC(=O)c2ccccc2)C(=Cc2ccccc2)n2cncn2)CO1
InChIInChI=1S/C25H27N3O4/c1-3-22-30-15-25(2,16-31-22)23(32-24(29)20-12-8-5-9-13-20)21(28-18-26-17-27-28)14-19-10-6-4-7-11-19/h4-14,17-18,22-23H,3,15-16H2,1-2H3
InChIKeyXZIHODSZOHDONL-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.29
Rot. Bonds7

About [1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] benzoate

[1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] benzoate (PubChem CID 54496267) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is [1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] benzoate.

Molecular Properties

Compound Name[1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] benzoate
PubChem CID54496267
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name[1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] benzoate
SMILESCCC1OCC(C)(C(OC(=O)c2ccccc2)C(=Cc2ccccc2)n2cncn2)CO1
InChIInChI=1S/C25H27N3O4/c1-3-22-30-15-25(2,16-31-22)23(32-24(29)20-12-8-5-9-13-20)21(28-18-26-17-27-28)14-19-10-6-4-7-11-19/h4-14,17-18,22-23H,3,15-16H2,1-2H3
InChIKeyXZIHODSZOHDONL-UHFFFAOYSA-N
XLogP4.29
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] benzoate?
The IUPAC name of [1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] benzoate (CID 54496267) is [1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] benzoate.
What is the SMILES notation for [1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] benzoate?
The canonical SMILES for [1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] benzoate is CCC1OCC(C)(C(OC(=O)c2ccccc2)C(=Cc2ccccc2)n2cncn2)CO1.
What is the InChIKey of [1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] benzoate?
The InChIKey is XZIHODSZOHDONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-3-22-30-15-25(2,16-31-22)23(32-24(29)20-12-8-5-9-13-20)21(28-18-26-17-27-28)14-19-10-6-4-7-11-19/h4-14,17-18,22-23H,3,15-16H2,1-2H3.
What are the key properties of [1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] benzoate?
[1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] benzoate has a molecular weight of 433.51 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-phenyl-2-(1,2,4-triazol-1-yl)prop-2-enyl] benzoate is sourced from PubChem (CID 54496267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).