4-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-1-[2-(2-methoxyethoxy)ethoxy]-5,5-dimethylhexan-3-one

C22H32ClN3O5 — CID 70506956

IUPAC4-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-1-[2-(2-methoxyethoxy)ethoxy]-5,5-dimethylhexan-3-one
SMILESCOCCOCCOCCC(=O)C(C(Oc1ccc(Cl)cc1)n1cncn1)C(C)(C)C
InChIInChI=1S/C22H32ClN3O5/c1-22(2,3)20(19(27)9-10-29-13-14-30-12-11-28-4)21(26-16-24-15-25-26)31-18-7-5-17(23)6-8-18/h5-8,15-16,20-21H,9-14H2,1-4H3
InChIKeyLXWPGWOIFYDGHB-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.81
Rot. Bonds14

About 4-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-1-[2-(2-methoxyethoxy)ethoxy]-5,5-dimethylhexan-3-one

4-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-1-[2-(2-methoxyethoxy)ethoxy]-5,5-dimethylhexan-3-one (PubChem CID 70506956) has the molecular formula C22H32ClN3O5 and a molecular weight of 453.97 g/mol. Its IUPAC name is 4-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-1-[2-(2-methoxyethoxy)ethoxy]-5,5-dimethylhexan-3-one.

Molecular Properties

Compound Name4-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-1-[2-(2-methoxyethoxy)ethoxy]-5,5-dimethylhexan-3-one
PubChem CID70506956
Molecular FormulaC22H32ClN3O5
Molecular Weight453.97 g/mol
Exact Mass453.20
IUPAC Name4-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-1-[2-(2-methoxyethoxy)ethoxy]-5,5-dimethylhexan-3-one
SMILESCOCCOCCOCCC(=O)C(C(Oc1ccc(Cl)cc1)n1cncn1)C(C)(C)C
InChIInChI=1S/C22H32ClN3O5/c1-22(2,3)20(19(27)9-10-29-13-14-30-12-11-28-4)21(26-16-24-15-25-26)31-18-7-5-17(23)6-8-18/h5-8,15-16,20-21H,9-14H2,1-4H3
InChIKeyLXWPGWOIFYDGHB-UHFFFAOYSA-N
XLogP3.81
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

copper;bis((1R,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);bis((1S,2R)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol);methanol;dinitrate;dihydrate
CID 139204318
3-(4-chlorophenoxy)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid
CID 139595204
1-[2-but-1-en-2-yloxy-1-(4-chlorophenoxy)-3,3-dimethylbutyl]-1,2,4-triazole
CID 70524751
1-(4-aminophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13071959
1-(4-chlorophenoxy)-4-(2,4-dichlorophenyl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 13322931
2-[2-(4-chlorophenoxy)-2-(1,2,4-triazol-1-yl)acetyl]-2-methylpentanoic acid
CID 20538615
1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 12765987
1-(4-chlorophenoxy)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol
CID 22163228
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol
CID 13200580
2-(4-chlorophenyl)-1-[4-(4-chlorophenyl)phenoxy]-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 70595886
N-[4-(4-chlorophenyl)-4-cyano-1-phenoxy-1-(1,2,4-triazol-1-yl)pentan-2-yl]-N-methylacetamide
CID 57153786
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;[ethoxy(phenylsulfanyl)phosphoryl]sulfanylbenzene
CID 67920676

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-1-[2-(2-methoxyethoxy)ethoxy]-5,5-dimethylhexan-3-one?
The IUPAC name of 4-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-1-[2-(2-methoxyethoxy)ethoxy]-5,5-dimethylhexan-3-one (CID 70506956) is 4-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-1-[2-(2-methoxyethoxy)ethoxy]-5,5-dimethylhexan-3-one.
What is the SMILES notation for 4-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-1-[2-(2-methoxyethoxy)ethoxy]-5,5-dimethylhexan-3-one?
The canonical SMILES for 4-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-1-[2-(2-methoxyethoxy)ethoxy]-5,5-dimethylhexan-3-one is COCCOCCOCCC(=O)C(C(Oc1ccc(Cl)cc1)n1cncn1)C(C)(C)C.
What is the InChIKey of 4-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-1-[2-(2-methoxyethoxy)ethoxy]-5,5-dimethylhexan-3-one?
The InChIKey is LXWPGWOIFYDGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O5/c1-22(2,3)20(19(27)9-10-29-13-14-30-12-11-28-4)21(26-16-24-15-25-26)31-18-7-5-17(23)6-8-18/h5-8,15-16,20-21H,9-14H2,1-4H3.
What are the key properties of 4-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-1-[2-(2-methoxyethoxy)ethoxy]-5,5-dimethylhexan-3-one?
4-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-1-[2-(2-methoxyethoxy)ethoxy]-5,5-dimethylhexan-3-one has a molecular weight of 453.97 g/mol, XLogP of 3.81, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenoxy)-(1,2,4-triazol-1-yl)methyl]-1-[2-(2-methoxyethoxy)ethoxy]-5,5-dimethylhexan-3-one is sourced from PubChem (CID 70506956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).