2-[(3-bromophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione

C23H27BrO4 — CID 1274356

IUPAC2-[(3-bromophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(c2cccc(Br)c2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1
InChIInChI=1S/C23H27BrO4/c1-22(2)9-15(25)20(16(26)10-22)19(13-6-5-7-14(24)8-13)21-17(27)11-23(3,4)12-18(21)28/h5-8,19-21H,9-12H2,1-4H3
InChIKeyICPSUDMZFIOHLE-UHFFFAOYSA-N
MW447.37 g/mol
LogP4.68
Rot. Bonds3

About 2-[(3-bromophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione

2-[(3-bromophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 1274356) has the molecular formula C23H27BrO4 and a molecular weight of 447.37 g/mol. Its IUPAC name is 2-[(3-bromophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(3-bromophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID1274356
Molecular FormulaC23H27BrO4
Molecular Weight447.37 g/mol
Exact Mass446.11
IUPAC Name2-[(3-bromophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(c2cccc(Br)c2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1
InChIInChI=1S/C23H27BrO4/c1-22(2)9-15(25)20(16(26)10-22)19(13-6-5-7-14(24)8-13)21-17(27)11-23(3,4)12-18(21)28/h5-8,19-21H,9-12H2,1-4H3
InChIKeyICPSUDMZFIOHLE-UHFFFAOYSA-N
XLogP4.68
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[(3-bromophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione with MolForge

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Related Compounds

2-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(3-hydroxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 4127688
2-[(S)-(3-bromophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 124542848
4-[(3-bromophenyl)-(dimethylamino)methyl]cyclohexan-1-one
CID 116911253
9-(3-bromophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1101266
2-(4-amino-2-bromophenyl)-5,5-dimethylcyclohexane-1,3-dione
CID 20523435
2-(3-bromophenyl)-2-methoxyacetaldehyde
CID 83840143
2-(3-bromophenyl)-2-hydroxyacetic acid
CID 2757028
2-[(S)-(3-chlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 5449925
N-[1-(3-bromophenyl)ethyl]-3,3,5-trimethylcyclohexan-1-amine
CID 43426732
2-[1-(3-bromophenyl)ethyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 60977143
5-[(3-bromophenyl)-(ethylamino)methyl]-1,3-dihydroindol-2-one
CID 43491531
1-bromo-3-(1-fluoroethyl)benzene;ethane
CID 143612621

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(3-bromophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione (CID 1274356) is 2-[(3-bromophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(3-bromophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(3-bromophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C(c2cccc(Br)c2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1.
What is the InChIKey of 2-[(3-bromophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is ICPSUDMZFIOHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrO4/c1-22(2)9-15(25)20(16(26)10-22)19(13-6-5-7-14(24)8-13)21-17(27)11-23(3,4)12-18(21)28/h5-8,19-21H,9-12H2,1-4H3.
What are the key properties of 2-[(3-bromophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[(3-bromophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 447.37 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)-(4,4-dimethyl-2,6-dioxocyclohexyl)methyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 1274356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).