3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione

C25H26BrClO3 — CID 90888103

IUPAC3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(Oc2ccc(Br)cc2Cl)cc1C1C(=O)C2CCC(C)(C1=O)C2(C)C
InChIInChI=1S/C25H26BrClO3/c1-5-14-6-8-16(30-20-9-7-15(26)12-19(20)27)13-17(14)21-22(28)18-10-11-25(4,23(21)29)24(18,2)3/h6-9,12-13,18,21H,5,10-11H2,1-4H3
InChIKeyCMVIJTKOMOQSAI-UHFFFAOYSA-N
MW489.84 g/mol
LogP7.14
Rot. Bonds4

About 3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione

3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione (PubChem CID 90888103) has the molecular formula C25H26BrClO3 and a molecular weight of 489.84 g/mol. Its IUPAC name is 3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
PubChem CID90888103
Molecular FormulaC25H26BrClO3
Molecular Weight489.84 g/mol
Exact Mass488.08
IUPAC Name3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(Oc2ccc(Br)cc2Cl)cc1C1C(=O)C2CCC(C)(C1=O)C2(C)C
InChIInChI=1S/C25H26BrClO3/c1-5-14-6-8-16(30-20-9-7-15(26)12-19(20)27)13-17(14)21-22(28)18-10-11-25(4,23(21)29)24(18,2)3/h6-9,12-13,18,21H,5,10-11H2,1-4H3
InChIKeyCMVIJTKOMOQSAI-UHFFFAOYSA-N
XLogP7.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.84
LogP ≤ 57.14
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

(1S,5R)-3-[5-(4-bromo-3-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
CID 123216919
3-[2-ethyl-5-(4-fluorophenoxy)phenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
CID 91244401
(1S,5R)-3-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
CID 123968815
(1S,5S)-3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 58061331
3-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
CID 91408948
(1S,5R)-3-(2-ethyl-5-quinolin-2-yloxyphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
CID 123307266
4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 91414693
(1R,5S)-3-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 123999273
3-(5-aminooxy-2-cyclopropylphenyl)-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
CID 91403199
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
5-bromo-2-[4-ethyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile
CID 91250960

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione (CID 90888103) is 3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione is CCc1ccc(Oc2ccc(Br)cc2Cl)cc1C1C(=O)C2CCC(C)(C1=O)C2(C)C.
What is the InChIKey of 3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
The InChIKey is CMVIJTKOMOQSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrClO3/c1-5-14-6-8-16(30-20-9-7-15(26)12-19(20)27)13-17(14)21-22(28)18-10-11-25(4,23(21)29)24(18,2)3/h6-9,12-13,18,21H,5,10-11H2,1-4H3.
What are the key properties of 3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione?
3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione has a molecular weight of 489.84 g/mol, XLogP of 7.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 90888103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).