4-[2-ethyl-5-(3,4,5-trichlorophenyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione

C23H23Cl3O3 — CID 90911567

IUPAC4-[2-ethyl-5-(3,4,5-trichlorophenyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C23H23Cl3O3/c1-6-12-7-8-13(14-10-16(24)19(26)17(25)11-14)9-15(12)18-20(27)22(2,3)29-23(4,5)21(18)28/h7-11,18H,6H2,1-5H3
InChIKeyHGYZOKMLFIXEME-UHFFFAOYSA-N
MW453.79 g/mol
LogP6.69
Rot. Bonds3

About 4-[2-ethyl-5-(3,4,5-trichlorophenyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione

4-[2-ethyl-5-(3,4,5-trichlorophenyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione (PubChem CID 90911567) has the molecular formula C23H23Cl3O3 and a molecular weight of 453.79 g/mol. Its IUPAC name is 4-[2-ethyl-5-(3,4,5-trichlorophenyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione.

Molecular Properties

Compound Name4-[2-ethyl-5-(3,4,5-trichlorophenyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
PubChem CID90911567
Molecular FormulaC23H23Cl3O3
Molecular Weight453.79 g/mol
Exact Mass452.07
IUPAC Name4-[2-ethyl-5-(3,4,5-trichlorophenyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C23H23Cl3O3/c1-6-12-7-8-13(14-10-16(24)19(26)17(25)11-14)9-15(12)18-20(27)22(2,3)29-23(4,5)21(18)28/h7-11,18H,6H2,1-5H3
InChIKeyHGYZOKMLFIXEME-UHFFFAOYSA-N
XLogP6.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.79
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-chloro-2-ethyl-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 91440693
4-[5-(3,4-dichlorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 123619543
4-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 90699639
4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 91414693
4-[5-(4-chlorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyl-1-oxothiane-3,5-dione
CID 91077401
2-chloro-4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile
CID 91517658
4-[4-(2-chloro-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 91247753
4-[5-(6-chloro-2-methylpyrimidin-4-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 91326260
2,2,6,6-tetramethyl-4-[2-methyl-5-(2,4,6-trichlorophenyl)phenyl]oxane-3,5-dione
CID 91079311
4-[5-(3,4-difluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 123874161
6-[5-(2,5-dichlorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91108411
4-[5-(6-chloro-5-methylpyridazin-3-yl)oxy-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 123383684

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-5-(3,4,5-trichlorophenyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The IUPAC name of 4-[2-ethyl-5-(3,4,5-trichlorophenyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione (CID 90911567) is 4-[2-ethyl-5-(3,4,5-trichlorophenyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione.
What is the SMILES notation for 4-[2-ethyl-5-(3,4,5-trichlorophenyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The canonical SMILES for 4-[2-ethyl-5-(3,4,5-trichlorophenyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione is CCc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[2-ethyl-5-(3,4,5-trichlorophenyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The InChIKey is HGYZOKMLFIXEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl3O3/c1-6-12-7-8-13(14-10-16(24)19(26)17(25)11-14)9-15(12)18-20(27)22(2,3)29-23(4,5)21(18)28/h7-11,18H,6H2,1-5H3.
What are the key properties of 4-[2-ethyl-5-(3,4,5-trichlorophenyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
4-[2-ethyl-5-(3,4,5-trichlorophenyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione has a molecular weight of 453.79 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-5-(3,4,5-trichlorophenyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione is sourced from PubChem (CID 90911567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).