[(Z)-3-(4-chlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate

C20H24ClN3O4 — CID 20512511

IUPAC[(Z)-3-(4-chlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate
SMILESCCC1OCC(C)(C(OC(C)=O)/C(=C/c2ccc(Cl)cc2)n2cncn2)CO1
InChIInChI=1S/C20H24ClN3O4/c1-4-18-26-10-20(3,11-27-18)19(28-14(2)25)17(24-13-22-12-23-24)9-15-5-7-16(21)8-6-15/h5-9,12-13,18-19H,4,10-11H2,1-3H3/b17-9-
InChIKeyQBVAUAZJRWCITH-MFOYZWKCSA-N
MW405.88 g/mol
LogP3.65
Rot. Bonds6

About [(Z)-3-(4-chlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate

[(Z)-3-(4-chlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate (PubChem CID 20512511) has the molecular formula C20H24ClN3O4 and a molecular weight of 405.88 g/mol. Its IUPAC name is [(Z)-3-(4-chlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-3-(4-chlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate
PubChem CID20512511
Molecular FormulaC20H24ClN3O4
Molecular Weight405.88 g/mol
Exact Mass405.15
IUPAC Name[(Z)-3-(4-chlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate
SMILESCCC1OCC(C)(C(OC(C)=O)/C(=C/c2ccc(Cl)cc2)n2cncn2)CO1
InChIInChI=1S/C20H24ClN3O4/c1-4-18-26-10-20(3,11-27-18)19(28-14(2)25)17(24-13-22-12-23-24)9-15-5-7-16(21)8-6-15/h5-9,12-13,18-19H,4,10-11H2,1-3H3/b17-9-
InChIKeyQBVAUAZJRWCITH-MFOYZWKCSA-N
XLogP3.65
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(4-chlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate?
The IUPAC name of [(Z)-3-(4-chlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate (CID 20512511) is [(Z)-3-(4-chlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate.
What is the SMILES notation for [(Z)-3-(4-chlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate?
The canonical SMILES for [(Z)-3-(4-chlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate is CCC1OCC(C)(C(OC(C)=O)/C(=C/c2ccc(Cl)cc2)n2cncn2)CO1.
What is the InChIKey of [(Z)-3-(4-chlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate?
The InChIKey is QBVAUAZJRWCITH-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H24ClN3O4/c1-4-18-26-10-20(3,11-27-18)19(28-14(2)25)17(24-13-22-12-23-24)9-15-5-7-16(21)8-6-15/h5-9,12-13,18-19H,4,10-11H2,1-3H3/b17-9-.
What are the key properties of [(Z)-3-(4-chlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate?
[(Z)-3-(4-chlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate has a molecular weight of 405.88 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(4-chlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate is sourced from PubChem (CID 20512511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).