4-(4-chlorophenoxy)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)pentane-1,3-dione

C19H14Cl3N3O3 — CID 23625915

IUPAC4-(4-chlorophenoxy)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)pentane-1,3-dione
SMILESCC(Oc1ccc(Cl)cc1)C(=O)C(C(=O)c1ccc(Cl)cc1Cl)n1cncn1
InChIInChI=1S/C19H14Cl3N3O3/c1-11(28-14-5-2-12(20)3-6-14)18(26)17(25-10-23-9-24-25)19(27)15-7-4-13(21)8-16(15)22/h2-11,17H,1H3
InChIKeyJXRMTBBGXMNURD-UHFFFAOYSA-N
MW438.70 g/mol
LogP4.70
Rot. Bonds7

About 4-(4-chlorophenoxy)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)pentane-1,3-dione

4-(4-chlorophenoxy)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)pentane-1,3-dione (PubChem CID 23625915) has the molecular formula C19H14Cl3N3O3 and a molecular weight of 438.70 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)pentane-1,3-dione.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)pentane-1,3-dione
PubChem CID23625915
Molecular FormulaC19H14Cl3N3O3
Molecular Weight438.70 g/mol
Exact Mass437.01
IUPAC Name4-(4-chlorophenoxy)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)pentane-1,3-dione
SMILESCC(Oc1ccc(Cl)cc1)C(=O)C(C(=O)c1ccc(Cl)cc1Cl)n1cncn1
InChIInChI=1S/C19H14Cl3N3O3/c1-11(28-14-5-2-12(20)3-6-14)18(26)17(25-10-23-9-24-25)19(27)15-7-4-13(21)8-16(15)22/h2-11,17H,1H3
InChIKeyJXRMTBBGXMNURD-UHFFFAOYSA-N
XLogP4.70
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.70
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-(4-chlorophenoxy)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)pentane-1,3-dione with MolForge

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Related Compounds

1-(2,4-dichlorophenyl)-2-(2,3-dimethylphenoxy)-2-(1,2,4-triazol-1-yl)ethanone
CID 20574483
1-(4-chlorophenoxy)-4-(2,4-dichlorophenyl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 13322931
[2,2,2-tribromo-1-(1,2,4-triazol-1-yl)ethyl] 2,4-dichlorobenzoate
CID 56692672
3-(4-chlorophenoxy)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid
CID 139595204
2-(4-chlorophenoxy)-1-(2,4-dichlorophenyl)-2-fluoroethanone
CID 86098425
2-[4-(4-chlorophenyl)phenoxy]-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanone;hydrochloride
CID 131883283
1-(4-chlorophenoxy)-4-(3,4-dichlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 12765987
3-[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 62030483
2-(2,5-dichlorophenoxy)-1-(2,4-dichlorophenyl)propan-1-one
CID 63565663
(Z)-1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 7218890
2,4-dichloro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 16574178
3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid
CID 116918261

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)pentane-1,3-dione?
The IUPAC name of 4-(4-chlorophenoxy)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)pentane-1,3-dione (CID 23625915) is 4-(4-chlorophenoxy)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)pentane-1,3-dione.
What is the SMILES notation for 4-(4-chlorophenoxy)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)pentane-1,3-dione?
The canonical SMILES for 4-(4-chlorophenoxy)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)pentane-1,3-dione is CC(Oc1ccc(Cl)cc1)C(=O)C(C(=O)c1ccc(Cl)cc1Cl)n1cncn1.
What is the InChIKey of 4-(4-chlorophenoxy)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)pentane-1,3-dione?
The InChIKey is JXRMTBBGXMNURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3N3O3/c1-11(28-14-5-2-12(20)3-6-14)18(26)17(25-10-23-9-24-25)19(27)15-7-4-13(21)8-16(15)22/h2-11,17H,1H3.
What are the key properties of 4-(4-chlorophenoxy)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)pentane-1,3-dione?
4-(4-chlorophenoxy)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)pentane-1,3-dione has a molecular weight of 438.70 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-1-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-yl)pentane-1,3-dione is sourced from PubChem (CID 23625915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).