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

C24H22BrFO3 — CID 91399155

IUPAC4-[5-(4-bromo-2-fluorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1ccc(Oc2ccc(Br)cc2F)cc1C1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C24H22BrFO3/c1-2-12-5-7-16(29-19-8-6-15(25)10-18(19)26)11-17(12)22-23(27)20-13-3-4-14(9-13)21(20)24(22)28/h5-8,10-11,13-14,20-22H,2-4,9H2,1H3
InChIKeyUQBGOIDFSJUCLL-UHFFFAOYSA-N
MW457.34 g/mol
LogP5.84
Rot. Bonds4

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

4-[5-(4-bromo-2-fluorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 91399155) has the molecular formula C24H22BrFO3 and a molecular weight of 457.34 g/mol. Its IUPAC name is 4-[5-(4-bromo-2-fluorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name4-[5-(4-bromo-2-fluorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID91399155
Molecular FormulaC24H22BrFO3
Molecular Weight457.34 g/mol
Exact Mass456.07
IUPAC Name4-[5-(4-bromo-2-fluorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1ccc(Oc2ccc(Br)cc2F)cc1C1C(=O)C2C3CCC(C3)C2C1=O
InChIInChI=1S/C24H22BrFO3/c1-2-12-5-7-16(29-19-8-6-15(25)10-18(19)26)11-17(12)22-23(27)20-13-3-4-14(9-13)21(20)24(22)28/h5-8,10-11,13-14,20-22H,2-4,9H2,1H3
InChIKeyUQBGOIDFSJUCLL-UHFFFAOYSA-N
XLogP5.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.34
LogP ≤ 55.84
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-bromo-2-fluorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Related Compounds

4-[2-ethyl-5-(4-fluorophenoxy)phenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
CID 91246969
4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
CID 91418250
2-[5-(4-chloro-2-fluorophenoxy)-2-ethylphenyl]cyclopentane-1,3-dione
CID 123193312
(1R,5S)-3-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 123999273
3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
CID 90888103
3-[2-ethyl-5-(4-fluorophenoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91080082
4-(4-bromo-2-fluorophenoxy)-2-methylaniline
CID 43436412
5-bromo-2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile
CID 91250960
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
2-[5-(4-bromo-2-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
CID 58061014
(1R,5S)-3-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 123605455
(1R,2R,6S,7S)-4-[5-(6-chloro-3-pyridinyl)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
CID 123846948

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromo-2-fluorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 4-[5-(4-bromo-2-fluorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione (CID 91399155) is 4-[5-(4-bromo-2-fluorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for 4-[5-(4-bromo-2-fluorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for 4-[5-(4-bromo-2-fluorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione is CCc1ccc(Oc2ccc(Br)cc2F)cc1C1C(=O)C2C3CCC(C3)C2C1=O.
What is the InChIKey of 4-[5-(4-bromo-2-fluorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is UQBGOIDFSJUCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFO3/c1-2-12-5-7-16(29-19-8-6-15(25)10-18(19)26)11-17(12)22-23(27)20-13-3-4-14(9-13)21(20)24(22)28/h5-8,10-11,13-14,20-22H,2-4,9H2,1H3.
What are the key properties of 4-[5-(4-bromo-2-fluorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione?
4-[5-(4-bromo-2-fluorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 457.34 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromo-2-fluorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 91399155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).