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

C24H24ClFO3 — CID 66823396

IUPAC4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCC1(C)OC(C)(C)C(=O)C(c2cc(-c3ccc(Cl)cc3F)ccc2C2CC2)C1=O
InChIInChI=1S/C24H24ClFO3/c1-23(2)21(27)20(22(28)24(3,4)29-23)18-11-14(7-9-16(18)13-5-6-13)17-10-8-15(25)12-19(17)26/h7-13,20H,5-6H2,1-4H3
InChIKeyPBUKNYOIBNEELW-UHFFFAOYSA-N
MW414.90 g/mol
LogP5.83
Rot. Bonds3

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

4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (PubChem CID 66823396) has the molecular formula C24H24ClFO3 and a molecular weight of 414.90 g/mol. Its IUPAC name is 4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.

Molecular Properties

Compound Name4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
PubChem CID66823396
Molecular FormulaC24H24ClFO3
Molecular Weight414.90 g/mol
Exact Mass414.14
IUPAC Name4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCC1(C)OC(C)(C)C(=O)C(c2cc(-c3ccc(Cl)cc3F)ccc2C2CC2)C1=O
InChIInChI=1S/C24H24ClFO3/c1-23(2)21(27)20(22(28)24(3,4)29-23)18-11-14(7-9-16(18)13-5-6-13)17-10-8-15(25)12-19(17)26/h7-13,20H,5-6H2,1-4H3
InChIKeyPBUKNYOIBNEELW-UHFFFAOYSA-N
XLogP5.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.90
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The IUPAC name of 4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (CID 66823396) is 4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.
What is the SMILES notation for 4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The canonical SMILES for 4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is CC1(C)OC(C)(C)C(=O)C(c2cc(-c3ccc(Cl)cc3F)ccc2C2CC2)C1=O.
What is the InChIKey of 4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The InChIKey is PBUKNYOIBNEELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFO3/c1-23(2)21(27)20(22(28)24(3,4)29-23)18-11-14(7-9-16(18)13-5-6-13)17-10-8-15(25)12-19(17)26/h7-13,20H,5-6H2,1-4H3.
What are the key properties of 4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
4-[5-(4-chloro-2-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione has a molecular weight of 414.90 g/mol, XLogP of 5.83, 3 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-fluorophenyl)-2-cyclopropylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is sourced from PubChem (CID 66823396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).