4-[2-ethyl-5-(4-fluorophenoxy)phenyl]tricyclo[5.2.1.02,6]decane-3,5-dione

C24H23FO3 — CID 91246969

IUPAC4-[2-ethyl-5-(4-fluorophenoxy)phenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1ccc(Oc2ccc(F)cc2)cc1C1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C24H23FO3/c1-2-13-5-8-18(28-17-9-6-16(25)7-10-17)12-19(13)22-23(26)20-14-3-4-15(11-14)21(20)24(22)27/h5-10,12,14-15,20-22H,2-4,11H2,1H3
InChIKeyDDSOXGYYFOQZDZ-UHFFFAOYSA-N
MW378.44 g/mol
LogP5.08
Rot. Bonds4

About 4-[2-ethyl-5-(4-fluorophenoxy)phenyl]tricyclo[5.2.1.02,6]decane-3,5-dione

4-[2-ethyl-5-(4-fluorophenoxy)phenyl]tricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 91246969) has the molecular formula C24H23FO3 and a molecular weight of 378.44 g/mol. Its IUPAC name is 4-[2-ethyl-5-(4-fluorophenoxy)phenyl]tricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4-[2-ethyl-5-(4-fluorophenoxy)phenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID91246969
Molecular FormulaC24H23FO3
Molecular Weight378.44 g/mol
Exact Mass378.16
IUPAC Name4-[2-ethyl-5-(4-fluorophenoxy)phenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1ccc(Oc2ccc(F)cc2)cc1C1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C24H23FO3/c1-2-13-5-8-18(28-17-9-6-16(25)7-10-17)12-19(13)22-23(26)20-14-3-4-15(11-14)21(20)24(22)27/h5-10,12,14-15,20-22H,2-4,11H2,1H3
InChIKeyDDSOXGYYFOQZDZ-UHFFFAOYSA-N
XLogP5.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.44
LogP ≤ 55.08
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

3-[2-ethyl-5-(4-fluorophenoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91080082
4-[5-(4-bromo-2-fluorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
CID 91399155
4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
CID 91418250
4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 90789385
3-[2-ethyl-5-(4-fluorophenoxy)phenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
CID 91244401
(1R,5S)-3-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 123605455
4-[5-(1,3-benzothiazol-2-yloxy)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 91295041
4-[2-ethyl-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 91211692
(1R,5S)-3-[2-ethyl-5-(4-fluorophenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91369697
(2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 123294870
(1R,2R,6S,7S)-4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
CID 123846948
4-[5-[(4-chloro-1,3-benzothiazol-2-yl)oxy]-2-ethylphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 91370093

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-5-(4-fluorophenoxy)phenyl]tricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4-[2-ethyl-5-(4-fluorophenoxy)phenyl]tricyclo[5.2.1.02,6]decane-3,5-dione (CID 91246969) is 4-[2-ethyl-5-(4-fluorophenoxy)phenyl]tricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4-[2-ethyl-5-(4-fluorophenoxy)phenyl]tricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4-[2-ethyl-5-(4-fluorophenoxy)phenyl]tricyclo[5.2.1.02,6]decane-3,5-dione is CCc1ccc(Oc2ccc(F)cc2)cc1C1C(=O)C2C3CCC(C3)C2C1=O.
What is the InChIKey of 4-[2-ethyl-5-(4-fluorophenoxy)phenyl]tricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is DDSOXGYYFOQZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FO3/c1-2-13-5-8-18(28-17-9-6-16(25)7-10-17)12-19(13)22-23(26)20-14-3-4-15(11-14)21(20)24(22)27/h5-10,12,14-15,20-22H,2-4,11H2,1H3.
What are the key properties of 4-[2-ethyl-5-(4-fluorophenoxy)phenyl]tricyclo[5.2.1.02,6]decane-3,5-dione?
4-[2-ethyl-5-(4-fluorophenoxy)phenyl]tricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 378.44 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-5-(4-fluorophenoxy)phenyl]tricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 91246969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).