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

C18H21Cl2N3O3 — CID 70533708

IUPAC3-(3,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol
SMILESCCC1OCC(C)(C(O)=C(Cc2ccc(Cl)c(Cl)c2)n2cncn2)CO1
InChIInChI=1S/C18H21Cl2N3O3/c1-3-16-25-8-18(2,9-26-16)17(24)15(23-11-21-10-22-23)7-12-4-5-13(19)14(20)6-12/h4-6,10-11,16,24H,3,7-9H2,1-2H3
InChIKeyRLXJFFXFFUBYFN-UHFFFAOYSA-N
MW398.29 g/mol
LogP4.34
Rot. Bonds5

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

3-(3,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol (PubChem CID 70533708) has the molecular formula C18H21Cl2N3O3 and a molecular weight of 398.29 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol
PubChem CID70533708
Molecular FormulaC18H21Cl2N3O3
Molecular Weight398.29 g/mol
Exact Mass397.10
IUPAC Name3-(3,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol
SMILESCCC1OCC(C)(C(O)=C(Cc2ccc(Cl)c(Cl)c2)n2cncn2)CO1
InChIInChI=1S/C18H21Cl2N3O3/c1-3-16-25-8-18(2,9-26-16)17(24)15(23-11-21-10-22-23)7-12-4-5-13(19)14(20)6-12/h4-6,10-11,16,24H,3,7-9H2,1-2H3
InChIKeyRLXJFFXFFUBYFN-UHFFFAOYSA-N
XLogP4.34
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol
CID 70534719
3-(4-fluorophenyl)-1-(5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol
CID 70535546
N-[(3,4-dichlorophenyl)methoxy]-2,2-dimethyl-1-(1,2,4-triazol-1-yl)propan-1-imine
CID 54239401
1-[2-(3,4-dichlorophenyl)acetyl]-4-methylpiperidine-4-carboxylic acid
CID 63123688
[(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
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-(3,4-dichlorophenyl)acetamide
CID 162663440
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone
CID 172659630
2-(3,4-dichlorophenyl)-1-(4-ethylcyclohexyl)ethanone
CID 64773768
1-(3,4-dichlorophenyl)-4-methylpent-3-en-2-one
CID 79190694
1-(3,4-dichlorophenyl)-3-hydroxyhexan-2-one
CID 103453814
1-[(3,4-dichlorophenyl)methyl]-2-ethyl-5,5-dimethylpiperazine
CID 64840451
2-(3,4-dichlorophenyl)-1-(4-propylmorpholin-2-yl)ethanone
CID 79669702

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol (CID 70533708) is 3-(3,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol is CCC1OCC(C)(C(O)=C(Cc2ccc(Cl)c(Cl)c2)n2cncn2)CO1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol?
The InChIKey is RLXJFFXFFUBYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O3/c1-3-16-25-8-18(2,9-26-16)17(24)15(23-11-21-10-22-23)7-12-4-5-13(19)14(20)6-12/h4-6,10-11,16,24H,3,7-9H2,1-2H3.
What are the key properties of 3-(3,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol?
3-(3,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol has a molecular weight of 398.29 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-2-(1,2,4-triazol-1-yl)prop-1-en-1-ol is sourced from PubChem (CID 70533708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).