3-(4-bromophenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione

C23H25BrO4 — CID 102223154

IUPAC3-(4-bromophenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
SMILESCC1(C)CC(=O)C2(OC3=C(C(=O)CC(C)(C)C3)C2c2ccc(Br)cc2)C(=O)C1
InChIInChI=1S/C23H25BrO4/c1-21(2)9-15(25)19-16(10-21)28-23(17(26)11-22(3,4)12-18(23)27)20(19)13-5-7-14(24)8-6-13/h5-8,20H,9-12H2,1-4H3
InChIKeyDKFFHXFYSIUWFK-UHFFFAOYSA-N
MW445.35 g/mol
LogP4.90
Rot. Bonds1

About 3-(4-bromophenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione

3-(4-bromophenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione (PubChem CID 102223154) has the molecular formula C23H25BrO4 and a molecular weight of 445.35 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione.

Molecular Properties

Compound Name3-(4-bromophenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
PubChem CID102223154
Molecular FormulaC23H25BrO4
Molecular Weight445.35 g/mol
Exact Mass444.09
IUPAC Name3-(4-bromophenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
SMILESCC1(C)CC(=O)C2(OC3=C(C(=O)CC(C)(C)C3)C2c2ccc(Br)cc2)C(=O)C1
InChIInChI=1S/C23H25BrO4/c1-21(2)9-15(25)19-16(10-21)28-23(17(26)11-22(3,4)12-18(23)27)20(19)13-5-7-14(24)8-6-13/h5-8,20H,9-12H2,1-4H3
InChIKeyDKFFHXFYSIUWFK-UHFFFAOYSA-N
XLogP4.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(3,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
CID 1107067
3-(2,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
CID 171919273
3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042
(2R,3S)-5'-ethyl-6,6-dimethyl-2',3-diphenylspiro[5,7-dihydro-3H-1-benzofuran-2,4'-pyrazole]-3',4-dione
CID 163793329
methyl (4R)-2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1270739
9-(3-bromophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1101266
ethyl (4R)-2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 980948
4-(4-bromophenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 46242825
(1S,9S)-14-bromo-5,5,9-trimethyl-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),11(16),12,14-tetraen-3-one
CID 102507597
9-(4-fluorophenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 632712
9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1049991
2-anilino-3-benzoyl-4-(4-bromophenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one
CID 50917521

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione?
The IUPAC name of 3-(4-bromophenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione (CID 102223154) is 3-(4-bromophenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione.
What is the SMILES notation for 3-(4-bromophenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione?
The canonical SMILES for 3-(4-bromophenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione is CC1(C)CC(=O)C2(OC3=C(C(=O)CC(C)(C)C3)C2c2ccc(Br)cc2)C(=O)C1.
What is the InChIKey of 3-(4-bromophenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione?
The InChIKey is DKFFHXFYSIUWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrO4/c1-21(2)9-15(25)19-16(10-21)28-23(17(26)11-22(3,4)12-18(23)27)20(19)13-5-7-14(24)8-6-13/h5-8,20H,9-12H2,1-4H3.
What are the key properties of 3-(4-bromophenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione?
3-(4-bromophenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione has a molecular weight of 445.35 g/mol, XLogP of 4.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione is sourced from PubChem (CID 102223154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).