1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one

C19H23N3O4 — CID 54275673

IUPAC1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESCCC1OCC(C)(C(=O)C(=Cc2ccc(OC)cc2)n2cncn2)CO1
InChIInChI=1S/C19H23N3O4/c1-4-17-25-10-19(2,11-26-17)18(23)16(22-13-20-12-21-22)9-14-5-7-15(24-3)8-6-14/h5-9,12-13,17H,4,10-11H2,1-3H3
InChIKeyRNGBGGIXQKCHHG-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.64
Rot. Bonds6

About 1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one

1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one (PubChem CID 54275673) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
PubChem CID54275673
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
SMILESCCC1OCC(C)(C(=O)C(=Cc2ccc(OC)cc2)n2cncn2)CO1
InChIInChI=1S/C19H23N3O4/c1-4-17-25-10-19(2,11-26-17)18(23)16(22-13-20-12-21-22)9-14-5-7-15(24-3)8-6-14/h5-9,12-13,17H,4,10-11H2,1-3H3
InChIKeyRNGBGGIXQKCHHG-UHFFFAOYSA-N
XLogP2.64
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one (CID 54275673) is 1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one is CCC1OCC(C)(C(=O)C(=Cc2ccc(OC)cc2)n2cncn2)CO1.
What is the InChIKey of 1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
The InChIKey is RNGBGGIXQKCHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-4-17-25-10-19(2,11-26-17)18(23)16(22-13-20-12-21-22)9-14-5-7-15(24-3)8-6-14/h5-9,12-13,17H,4,10-11H2,1-3H3.
What are the key properties of 1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one?
1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one has a molecular weight of 357.41 g/mol, XLogP of 2.64, 6 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-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one is sourced from PubChem (CID 54275673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).