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

C20H23Cl2N3O4 — CID 20512529

IUPAC[(Z)-3-(2,4-dichlorophenyl)-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)cc2Cl)n2cncn2)CO1
InChIInChI=1S/C20H23Cl2N3O4/c1-4-18-27-9-20(3,10-28-18)19(29-13(2)26)17(25-12-23-11-24-25)7-14-5-6-15(21)8-16(14)22/h5-8,11-12,18-19H,4,9-10H2,1-3H3/b17-7-
InChIKeyNMGWBFPMETULSQ-IDUWFGFVSA-N
MW440.33 g/mol
LogP4.30
Rot. Bonds6

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

[(Z)-3-(2,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate (PubChem CID 20512529) has the molecular formula C20H23Cl2N3O4 and a molecular weight of 440.33 g/mol. Its IUPAC name is [(Z)-3-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate
PubChem CID20512529
Molecular FormulaC20H23Cl2N3O4
Molecular Weight440.33 g/mol
Exact Mass439.11
IUPAC Name[(Z)-3-(2,4-dichlorophenyl)-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)cc2Cl)n2cncn2)CO1
InChIInChI=1S/C20H23Cl2N3O4/c1-4-18-27-9-20(3,10-28-18)19(29-13(2)26)17(25-12-23-11-24-25)7-14-5-6-15(21)8-16(14)22/h5-8,11-12,18-19H,4,9-10H2,1-3H3/b17-7-
InChIKeyNMGWBFPMETULSQ-IDUWFGFVSA-N
XLogP4.30
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(Z)-3-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate (CID 20512529) is [(Z)-3-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-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)cc2Cl)n2cncn2)CO1.
What is the InChIKey of [(Z)-3-(2,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate?
The InChIKey is NMGWBFPMETULSQ-IDUWFGFVSA-N. The full InChI is InChI=1S/C20H23Cl2N3O4/c1-4-18-27-9-20(3,10-28-18)19(29-13(2)26)17(25-12-23-11-24-25)7-14-5-6-15(21)8-16(14)22/h5-8,11-12,18-19H,4,9-10H2,1-3H3/b17-7-.
What are the key properties of [(Z)-3-(2,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-2-enyl] acetate?
[(Z)-3-(2,4-dichlorophenyl)-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 440.33 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(2,4-dichlorophenyl)-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 20512529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).