4-[5-(4-chloro-2-ethyl-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione

C25H28ClFO3 — CID 91440693

IUPAC4-[5-(4-chloro-2-ethyl-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1ccc(-c2ccc(Cl)c(F)c2CC)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C25H28ClFO3/c1-7-14-9-10-15(17-11-12-19(26)21(27)16(17)8-2)13-18(14)20-22(28)24(3,4)30-25(5,6)23(20)29/h9-13,20H,7-8H2,1-6H3
InChIKeyNNAMAJIWYSTHCO-UHFFFAOYSA-N
MW430.95 g/mol
LogP6.08
Rot. Bonds4

About 4-[5-(4-chloro-2-ethyl-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione

4-[5-(4-chloro-2-ethyl-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (PubChem CID 91440693) has the molecular formula C25H28ClFO3 and a molecular weight of 430.95 g/mol. Its IUPAC name is 4-[5-(4-chloro-2-ethyl-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.

Molecular Properties

Compound Name4-[5-(4-chloro-2-ethyl-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
PubChem CID91440693
Molecular FormulaC25H28ClFO3
Molecular Weight430.95 g/mol
Exact Mass430.17
IUPAC Name4-[5-(4-chloro-2-ethyl-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1ccc(-c2ccc(Cl)c(F)c2CC)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C25H28ClFO3/c1-7-14-9-10-15(17-11-12-19(26)21(27)16(17)8-2)13-18(14)20-22(28)24(3,4)30-25(5,6)23(20)29/h9-13,20H,7-8H2,1-6H3
InChIKeyNNAMAJIWYSTHCO-UHFFFAOYSA-N
XLogP6.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.95
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-ethyl-5-(3,4,5-trichlorophenyl)phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 90911567
4-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 90699639
4-[5-(3,4-dichlorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 123619543
4-[4-(2-chloro-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 91247753
6-[5-(2,5-dichlorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91108411
6-[5-(5-chloro-2-fluorophenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91473996
4-[5-(3,4-difluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 123874161
(1R,2S,6R,7S)-4-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 123662326
2-chloro-4-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile
CID 91517658
6-[5-(4-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 91295744
4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 91414693
6-[5-(5-chloro-2-methylphenyl)-2-ethylphenyl]-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
CID 90822958

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chloro-2-ethyl-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The IUPAC name of 4-[5-(4-chloro-2-ethyl-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (CID 91440693) is 4-[5-(4-chloro-2-ethyl-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.
What is the SMILES notation for 4-[5-(4-chloro-2-ethyl-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The canonical SMILES for 4-[5-(4-chloro-2-ethyl-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is CCc1ccc(-c2ccc(Cl)c(F)c2CC)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[5-(4-chloro-2-ethyl-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The InChIKey is NNAMAJIWYSTHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFO3/c1-7-14-9-10-15(17-11-12-19(26)21(27)16(17)8-2)13-18(14)20-22(28)24(3,4)30-25(5,6)23(20)29/h9-13,20H,7-8H2,1-6H3.
What are the key properties of 4-[5-(4-chloro-2-ethyl-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
4-[5-(4-chloro-2-ethyl-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione has a molecular weight of 430.95 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chloro-2-ethyl-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is sourced from PubChem (CID 91440693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).