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

C18H19Cl2N3O4 — CID 12855696

IUPAC[(Z)-3-(3,4-dichlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate
SMILESCC(=O)OC(/C(=C/c1ccc(Cl)c(Cl)c1)n1cncn1)C1(C)COCOC1
InChIInChI=1S/C18H19Cl2N3O4/c1-12(24)27-17(18(2)7-25-11-26-8-18)16(23-10-21-9-22-23)6-13-3-4-14(19)15(20)5-13/h3-6,9-10,17H,7-8,11H2,1-2H3/b16-6-
InChIKeyUPEOIZPSPOGECJ-SOFYXZRVSA-N
MW412.27 g/mol
LogP3.53
Rot. Bonds5

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

[(Z)-3-(3,4-dichlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate (PubChem CID 12855696) has the molecular formula C18H19Cl2N3O4 and a molecular weight of 412.27 g/mol. Its IUPAC name is [(Z)-3-(3,4-dichlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-3-(3,4-dichlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate
PubChem CID12855696
Molecular FormulaC18H19Cl2N3O4
Molecular Weight412.27 g/mol
Exact Mass411.08
IUPAC Name[(Z)-3-(3,4-dichlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate
SMILESCC(=O)OC(/C(=C/c1ccc(Cl)c(Cl)c1)n1cncn1)C1(C)COCOC1
InChIInChI=1S/C18H19Cl2N3O4/c1-12(24)27-17(18(2)7-25-11-26-8-18)16(23-10-21-9-22-23)6-13-3-4-14(19)15(20)5-13/h3-6,9-10,17H,7-8,11H2,1-2H3/b16-6-
InChIKeyUPEOIZPSPOGECJ-SOFYXZRVSA-N
XLogP3.53
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.27
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(3,4-dichlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate?
The IUPAC name of [(Z)-3-(3,4-dichlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate (CID 12855696) is [(Z)-3-(3,4-dichlorophenyl)-1-(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-(3,4-dichlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate?
The canonical SMILES for [(Z)-3-(3,4-dichlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate is CC(=O)OC(/C(=C/c1ccc(Cl)c(Cl)c1)n1cncn1)C1(C)COCOC1.
What is the InChIKey of [(Z)-3-(3,4-dichlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate?
The InChIKey is UPEOIZPSPOGECJ-SOFYXZRVSA-N. The full InChI is InChI=1S/C18H19Cl2N3O4/c1-12(24)27-17(18(2)7-25-11-26-8-18)16(23-10-21-9-22-23)6-13-3-4-14(19)15(20)5-13/h3-6,9-10,17H,7-8,11H2,1-2H3/b16-6-.
What are the key properties of [(Z)-3-(3,4-dichlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate?
[(Z)-3-(3,4-dichlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate has a molecular weight of 412.27 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(3,4-dichlorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate is sourced from PubChem (CID 12855696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).