6-(4-bromophenyl)-3-[(4-bromophenyl)methyl]-3,5,5-trimethyloxane-2,4-dione

C21H20Br2O3 — CID 3762508

IUPAC6-(4-bromophenyl)-3-[(4-bromophenyl)methyl]-3,5,5-trimethyloxane-2,4-dione
SMILESCC1(Cc2ccc(Br)cc2)C(=O)OC(c2ccc(Br)cc2)C(C)(C)C1=O
InChIInChI=1S/C21H20Br2O3/c1-20(2)17(14-6-10-16(23)11-7-14)26-19(25)21(3,18(20)24)12-13-4-8-15(22)9-5-13/h4-11,17H,12H2,1-3H3
InChIKeyMIQOXYZDVDPVMC-UHFFFAOYSA-N
MW480.20 g/mol
LogP5.65
Rot. Bonds3

About 6-(4-bromophenyl)-3-[(4-bromophenyl)methyl]-3,5,5-trimethyloxane-2,4-dione

6-(4-bromophenyl)-3-[(4-bromophenyl)methyl]-3,5,5-trimethyloxane-2,4-dione (PubChem CID 3762508) has the molecular formula C21H20Br2O3 and a molecular weight of 480.20 g/mol. Its IUPAC name is 6-(4-bromophenyl)-3-[(4-bromophenyl)methyl]-3,5,5-trimethyloxane-2,4-dione.

Molecular Properties

Compound Name6-(4-bromophenyl)-3-[(4-bromophenyl)methyl]-3,5,5-trimethyloxane-2,4-dione
PubChem CID3762508
Molecular FormulaC21H20Br2O3
Molecular Weight480.20 g/mol
Exact Mass477.98
IUPAC Name6-(4-bromophenyl)-3-[(4-bromophenyl)methyl]-3,5,5-trimethyloxane-2,4-dione
SMILESCC1(Cc2ccc(Br)cc2)C(=O)OC(c2ccc(Br)cc2)C(C)(C)C1=O
InChIInChI=1S/C21H20Br2O3/c1-20(2)17(14-6-10-16(23)11-7-14)26-19(25)21(3,18(20)24)12-13-4-8-15(22)9-5-13/h4-11,17H,12H2,1-3H3
InChIKeyMIQOXYZDVDPVMC-UHFFFAOYSA-N
XLogP5.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.20
LogP ≤ 55.65
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 6-(4-bromophenyl)-3-[(4-bromophenyl)methyl]-3,5,5-trimethyloxane-2,4-dione?
The IUPAC name of 6-(4-bromophenyl)-3-[(4-bromophenyl)methyl]-3,5,5-trimethyloxane-2,4-dione (CID 3762508) is 6-(4-bromophenyl)-3-[(4-bromophenyl)methyl]-3,5,5-trimethyloxane-2,4-dione.
What is the SMILES notation for 6-(4-bromophenyl)-3-[(4-bromophenyl)methyl]-3,5,5-trimethyloxane-2,4-dione?
The canonical SMILES for 6-(4-bromophenyl)-3-[(4-bromophenyl)methyl]-3,5,5-trimethyloxane-2,4-dione is CC1(Cc2ccc(Br)cc2)C(=O)OC(c2ccc(Br)cc2)C(C)(C)C1=O.
What is the InChIKey of 6-(4-bromophenyl)-3-[(4-bromophenyl)methyl]-3,5,5-trimethyloxane-2,4-dione?
The InChIKey is MIQOXYZDVDPVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Br2O3/c1-20(2)17(14-6-10-16(23)11-7-14)26-19(25)21(3,18(20)24)12-13-4-8-15(22)9-5-13/h4-11,17H,12H2,1-3H3.
What are the key properties of 6-(4-bromophenyl)-3-[(4-bromophenyl)methyl]-3,5,5-trimethyloxane-2,4-dione?
6-(4-bromophenyl)-3-[(4-bromophenyl)methyl]-3,5,5-trimethyloxane-2,4-dione has a molecular weight of 480.20 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-3-[(4-bromophenyl)methyl]-3,5,5-trimethyloxane-2,4-dione is sourced from PubChem (CID 3762508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).