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

C23H24ClFO3 — CID 91247753

IUPAC4-[4-(2-chloro-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1cc(-c2cccc(F)c2Cl)ccc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C23H24ClFO3/c1-6-13-12-14(16-8-7-9-17(25)19(16)24)10-11-15(13)18-20(26)22(2,3)28-23(4,5)21(18)27/h7-12,18H,6H2,1-5H3
InChIKeyDMUBBXPHKOZRCA-UHFFFAOYSA-N
MW402.89 g/mol
LogP5.52
Rot. Bonds3

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

4-[4-(2-chloro-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (PubChem CID 91247753) has the molecular formula C23H24ClFO3 and a molecular weight of 402.89 g/mol. Its IUPAC name is 4-[4-(2-chloro-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.

Molecular Properties

Compound Name4-[4-(2-chloro-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
PubChem CID91247753
Molecular FormulaC23H24ClFO3
Molecular Weight402.89 g/mol
Exact Mass402.14
IUPAC Name4-[4-(2-chloro-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1cc(-c2cccc(F)c2Cl)ccc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C23H24ClFO3/c1-6-13-12-14(16-8-7-9-17(25)19(16)24)10-11-15(13)18-20(26)22(2,3)28-23(4,5)21(18)27/h7-12,18H,6H2,1-5H3
InChIKeyDMUBBXPHKOZRCA-UHFFFAOYSA-N
XLogP5.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.89
LogP ≤ 55.52
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chloro-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The IUPAC name of 4-[4-(2-chloro-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (CID 91247753) is 4-[4-(2-chloro-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.
What is the SMILES notation for 4-[4-(2-chloro-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The canonical SMILES for 4-[4-(2-chloro-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is CCc1cc(-c2cccc(F)c2Cl)ccc1C1C(=O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[4-(2-chloro-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The InChIKey is DMUBBXPHKOZRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFO3/c1-6-13-12-14(16-8-7-9-17(25)19(16)24)10-11-15(13)18-20(26)22(2,3)28-23(4,5)21(18)27/h7-12,18H,6H2,1-5H3.
What are the key properties of 4-[4-(2-chloro-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
4-[4-(2-chloro-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione has a molecular weight of 402.89 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloro-3-fluorophenyl)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is sourced from PubChem (CID 91247753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).