1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one

C20H18Cl3N3O3 — CID 12765987

IUPAC1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(COc1ccc(Cl)c(Cl)c1)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C20H18Cl3N3O3/c1-20(2,10-28-15-7-8-16(22)17(23)9-15)18(27)19(26-12-24-11-25-26)29-14-5-3-13(21)4-6-14/h3-9,11-12,19H,10H2,1-2H3
InChIKeyMCDQYYCGBJYJLZ-UHFFFAOYSA-N
MW454.74 g/mol
LogP5.49
Rot. Bonds8

About 1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one

1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 12765987) has the molecular formula C20H18Cl3N3O3 and a molecular weight of 454.74 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID12765987
Molecular FormulaC20H18Cl3N3O3
Molecular Weight454.74 g/mol
Exact Mass453.04
IUPAC Name1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(COc1ccc(Cl)c(Cl)c1)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C20H18Cl3N3O3/c1-20(2,10-28-15-7-8-16(22)17(23)9-15)18(27)19(26-12-24-11-25-26)29-14-5-3-13(21)4-6-14/h3-9,11-12,19H,10H2,1-2H3
InChIKeyMCDQYYCGBJYJLZ-UHFFFAOYSA-N
XLogP5.49
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of 1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one (CID 12765987) is 1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for 1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for 1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one is CC(C)(COc1ccc(Cl)c(Cl)c1)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of 1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is MCDQYYCGBJYJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3N3O3/c1-20(2,10-28-15-7-8-16(22)17(23)9-15)18(27)19(26-12-24-11-25-26)29-14-5-3-13(21)4-6-14/h3-9,11-12,19H,10H2,1-2H3.
What are the key properties of 1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 454.74 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 12765987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).