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

C22H21FO3 — CID 91080082

IUPAC3-[2-ethyl-5-(4-fluorophenoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(Oc2ccc(F)cc2)cc1C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C22H21FO3/c1-2-13-5-8-18(26-17-9-6-16(23)7-10-17)12-19(13)20-21(24)14-3-4-15(11-14)22(20)25/h5-10,12,14-15,20H,2-4,11H2,1H3
InChIKeyFKOHEKJMRQQQQM-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.83
Rot. Bonds4

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

3-[2-ethyl-5-(4-fluorophenoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 91080082) has the molecular formula C22H21FO3 and a molecular weight of 352.41 g/mol. Its IUPAC name is 3-[2-ethyl-5-(4-fluorophenoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[2-ethyl-5-(4-fluorophenoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione
PubChem CID91080082
Molecular FormulaC22H21FO3
Molecular Weight352.41 g/mol
Exact Mass352.15
IUPAC Name3-[2-ethyl-5-(4-fluorophenoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(Oc2ccc(F)cc2)cc1C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C22H21FO3/c1-2-13-5-8-18(26-17-9-6-16(23)7-10-17)12-19(13)20-21(24)14-3-4-15(11-14)22(20)25/h5-10,12,14-15,20H,2-4,11H2,1H3
InChIKeyFKOHEKJMRQQQQM-UHFFFAOYSA-N
XLogP4.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.83
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

(1R,5S)-3-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 123605455
4-[2-ethyl-5-(4-fluorophenoxy)phenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
CID 91246969
(1R,5S)-3-[2-ethyl-5-(4-fluorophenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91369697
[3-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-4-ethylphenoxy]boronic acid
CID 142783340
(1R,5S)-3-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 123999273
3-[2-ethyl-5-(4-fluorophenoxy)phenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
CID 91244401
(1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91024110
(1R,5S)-3-(2-ethyl-5-phenylphenyl)bicyclo[3.2.1]octane-2,4-dione
CID 91265950
4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 90789385
4-[5-(4-bromo-2-fluorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
CID 91399155
2-chloro-5-[3-[(1S,5R)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-4-ethylphenyl]benzonitrile
CID 90923004
3-[5-(5-bromopyrimidin-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91526464

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-5-(4-fluorophenoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[2-ethyl-5-(4-fluorophenoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione (CID 91080082) is 3-[2-ethyl-5-(4-fluorophenoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[2-ethyl-5-(4-fluorophenoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[2-ethyl-5-(4-fluorophenoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione is CCc1ccc(Oc2ccc(F)cc2)cc1C1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of 3-[2-ethyl-5-(4-fluorophenoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is FKOHEKJMRQQQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO3/c1-2-13-5-8-18(26-17-9-6-16(23)7-10-17)12-19(13)20-21(24)14-3-4-15(11-14)22(20)25/h5-10,12,14-15,20H,2-4,11H2,1H3.
What are the key properties of 3-[2-ethyl-5-(4-fluorophenoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione?
3-[2-ethyl-5-(4-fluorophenoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 352.41 g/mol, XLogP of 4.83, 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]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 91080082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).