4-[5-(4-bromophenyl)-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione

C22H23BrO3 — CID 91383711

IUPAC4-[5-(4-bromophenyl)-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCc1ccc(-c2ccc(Br)cc2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C22H23BrO3/c1-13-6-7-15(14-8-10-16(23)11-9-14)12-17(13)18-19(24)21(2,3)26-22(4,5)20(18)25/h6-12,18H,1-5H3
InChIKeyLDBGZBXPRBWYMT-UHFFFAOYSA-N
MW415.33 g/mol
LogP5.23
Rot. Bonds2

About 4-[5-(4-bromophenyl)-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione

4-[5-(4-bromophenyl)-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (PubChem CID 91383711) has the molecular formula C22H23BrO3 and a molecular weight of 415.33 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.

Molecular Properties

Compound Name4-[5-(4-bromophenyl)-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
PubChem CID91383711
Molecular FormulaC22H23BrO3
Molecular Weight415.33 g/mol
Exact Mass414.08
IUPAC Name4-[5-(4-bromophenyl)-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCc1ccc(-c2ccc(Br)cc2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C22H23BrO3/c1-13-6-7-15(14-8-10-16(23)11-9-14)12-17(13)18-19(24)21(2,3)26-22(4,5)20(18)25/h6-12,18H,1-5H3
InChIKeyLDBGZBXPRBWYMT-UHFFFAOYSA-N
XLogP5.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.33
LogP ≤ 55.23
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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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-bromophenyl)-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The IUPAC name of 4-[5-(4-bromophenyl)-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (CID 91383711) is 4-[5-(4-bromophenyl)-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.
What is the SMILES notation for 4-[5-(4-bromophenyl)-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The canonical SMILES for 4-[5-(4-bromophenyl)-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is Cc1ccc(-c2ccc(Br)cc2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[5-(4-bromophenyl)-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The InChIKey is LDBGZBXPRBWYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrO3/c1-13-6-7-15(14-8-10-16(23)11-9-14)12-17(13)18-19(24)21(2,3)26-22(4,5)20(18)25/h6-12,18H,1-5H3.
What are the key properties of 4-[5-(4-bromophenyl)-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
4-[5-(4-bromophenyl)-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione has a molecular weight of 415.33 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-bromophenyl)-2-methylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is sourced from PubChem (CID 91383711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).