1-(3,4-dichlorophenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one

C20H19Cl2N3O3 — CID 168655163

IUPAC1-(3,4-dichlorophenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(c1ccc(Cl)c(Cl)c1)C(CCOCCOc1ccccc1)n1cncn1
InChIInChI=1S/C20H19Cl2N3O3/c21-17-7-6-15(12-18(17)22)20(26)19(25-14-23-13-24-25)8-9-27-10-11-28-16-4-2-1-3-5-16/h1-7,12-14,19H,8-11H2
InChIKeySDXCZKBDKLAGEF-UHFFFAOYSA-N
MW420.30 g/mol
LogP4.49
Rot. Bonds10

About 1-(3,4-dichlorophenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one

1-(3,4-dichlorophenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 168655163) has the molecular formula C20H19Cl2N3O3 and a molecular weight of 420.30 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID168655163
Molecular FormulaC20H19Cl2N3O3
Molecular Weight420.30 g/mol
Exact Mass419.08
IUPAC Name1-(3,4-dichlorophenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(c1ccc(Cl)c(Cl)c1)C(CCOCCOc1ccccc1)n1cncn1
InChIInChI=1S/C20H19Cl2N3O3/c21-17-7-6-15(12-18(17)22)20(26)19(25-14-23-13-24-25)8-9-27-10-11-28-16-4-2-1-3-5-16/h1-7,12-14,19H,8-11H2
InChIKeySDXCZKBDKLAGEF-UHFFFAOYSA-N
XLogP4.49
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one (CID 168655163) is 1-(3,4-dichlorophenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one is O=C(c1ccc(Cl)c(Cl)c1)C(CCOCCOc1ccccc1)n1cncn1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is SDXCZKBDKLAGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3/c21-17-7-6-15(12-18(17)22)20(26)19(25-14-23-13-24-25)8-9-27-10-11-28-16-4-2-1-3-5-16/h1-7,12-14,19H,8-11H2.
What are the key properties of 1-(3,4-dichlorophenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one?
1-(3,4-dichlorophenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 420.30 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-4-(2-phenoxyethoxy)-2-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 168655163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).