3-[2-ethyl-5-(4-fluorophenoxy)phenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione

C25H27FO3 — CID 91244401

IUPAC3-[2-ethyl-5-(4-fluorophenoxy)phenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(Oc2ccc(F)cc2)cc1C1C(=O)C2CCC(C)(C1=O)C2(C)C
InChIInChI=1S/C25H27FO3/c1-5-15-6-9-18(29-17-10-7-16(26)8-11-17)14-19(15)21-22(27)20-12-13-25(4,23(21)28)24(20,2)3/h6-11,14,20-21H,5,12-13H2,1-4H3
InChIKeyWUOPULPOAFKRDR-UHFFFAOYSA-N
MW394.49 g/mol
LogP5.86
Rot. Bonds4

About 3-[2-ethyl-5-(4-fluorophenoxy)phenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione

3-[2-ethyl-5-(4-fluorophenoxy)phenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione (PubChem CID 91244401) has the molecular formula C25H27FO3 and a molecular weight of 394.49 g/mol. Its IUPAC name is 3-[2-ethyl-5-(4-fluorophenoxy)phenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[2-ethyl-5-(4-fluorophenoxy)phenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
PubChem CID91244401
Molecular FormulaC25H27FO3
Molecular Weight394.49 g/mol
Exact Mass394.19
IUPAC Name3-[2-ethyl-5-(4-fluorophenoxy)phenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(Oc2ccc(F)cc2)cc1C1C(=O)C2CCC(C)(C1=O)C2(C)C
InChIInChI=1S/C25H27FO3/c1-5-15-6-9-18(29-17-10-7-16(26)8-11-17)14-19(15)21-22(27)20-12-13-25(4,23(21)28)24(20,2)3/h6-11,14,20-21H,5,12-13H2,1-4H3
InChIKeyWUOPULPOAFKRDR-UHFFFAOYSA-N
XLogP5.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.86
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 3-[2-ethyl-5-(4-fluorophenoxy)phenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[2-ethyl-5-(4-fluorophenoxy)phenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione (CID 91244401) is 3-[2-ethyl-5-(4-fluorophenoxy)phenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[2-ethyl-5-(4-fluorophenoxy)phenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[2-ethyl-5-(4-fluorophenoxy)phenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione is CCc1ccc(Oc2ccc(F)cc2)cc1C1C(=O)C2CCC(C)(C1=O)C2(C)C.
What is the InChIKey of 3-[2-ethyl-5-(4-fluorophenoxy)phenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
The InChIKey is WUOPULPOAFKRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FO3/c1-5-15-6-9-18(29-17-10-7-16(26)8-11-17)14-19(15)21-22(27)20-12-13-25(4,23(21)28)24(20,2)3/h6-11,14,20-21H,5,12-13H2,1-4H3.
What are the key properties of 3-[2-ethyl-5-(4-fluorophenoxy)phenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
3-[2-ethyl-5-(4-fluorophenoxy)phenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione has a molecular weight of 394.49 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-5-(4-fluorophenoxy)phenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 91244401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).