6-(4-bromophenyl)-3,5,5-trimethyl-3-[2-oxo-2-(4-phenylphenyl)ethyl]oxane-2,4-dione

C28H25BrO4 — CID 15504914

IUPAC6-(4-bromophenyl)-3,5,5-trimethyl-3-[2-oxo-2-(4-phenylphenyl)ethyl]oxane-2,4-dione
SMILESCC1(CC(=O)c2ccc(-c3ccccc3)cc2)C(=O)OC(c2ccc(Br)cc2)C(C)(C)C1=O
InChIInChI=1S/C28H25BrO4/c1-27(2)24(21-13-15-22(29)16-14-21)33-26(32)28(3,25(27)31)17-23(30)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-16,24H,17H2,1-3H3
InChIKeyIOUQGBHRSMRBHW-UHFFFAOYSA-N
MW505.41 g/mol
LogP6.59
Rot. Bonds5

About 6-(4-bromophenyl)-3,5,5-trimethyl-3-[2-oxo-2-(4-phenylphenyl)ethyl]oxane-2,4-dione

6-(4-bromophenyl)-3,5,5-trimethyl-3-[2-oxo-2-(4-phenylphenyl)ethyl]oxane-2,4-dione (PubChem CID 15504914) has the molecular formula C28H25BrO4 and a molecular weight of 505.41 g/mol. Its IUPAC name is 6-(4-bromophenyl)-3,5,5-trimethyl-3-[2-oxo-2-(4-phenylphenyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-(4-bromophenyl)-3,5,5-trimethyl-3-[2-oxo-2-(4-phenylphenyl)ethyl]oxane-2,4-dione
PubChem CID15504914
Molecular FormulaC28H25BrO4
Molecular Weight505.41 g/mol
Exact Mass504.09
IUPAC Name6-(4-bromophenyl)-3,5,5-trimethyl-3-[2-oxo-2-(4-phenylphenyl)ethyl]oxane-2,4-dione
SMILESCC1(CC(=O)c2ccc(-c3ccccc3)cc2)C(=O)OC(c2ccc(Br)cc2)C(C)(C)C1=O
InChIInChI=1S/C28H25BrO4/c1-27(2)24(21-13-15-22(29)16-14-21)33-26(32)28(3,25(27)31)17-23(30)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-16,24H,17H2,1-3H3
InChIKeyIOUQGBHRSMRBHW-UHFFFAOYSA-N
XLogP6.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.41
LogP ≤ 56.59
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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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-3,5,5-trimethyl-3-[2-oxo-2-(4-phenylphenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 6-(4-bromophenyl)-3,5,5-trimethyl-3-[2-oxo-2-(4-phenylphenyl)ethyl]oxane-2,4-dione (CID 15504914) is 6-(4-bromophenyl)-3,5,5-trimethyl-3-[2-oxo-2-(4-phenylphenyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 6-(4-bromophenyl)-3,5,5-trimethyl-3-[2-oxo-2-(4-phenylphenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 6-(4-bromophenyl)-3,5,5-trimethyl-3-[2-oxo-2-(4-phenylphenyl)ethyl]oxane-2,4-dione is CC1(CC(=O)c2ccc(-c3ccccc3)cc2)C(=O)OC(c2ccc(Br)cc2)C(C)(C)C1=O.
What is the InChIKey of 6-(4-bromophenyl)-3,5,5-trimethyl-3-[2-oxo-2-(4-phenylphenyl)ethyl]oxane-2,4-dione?
The InChIKey is IOUQGBHRSMRBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrO4/c1-27(2)24(21-13-15-22(29)16-14-21)33-26(32)28(3,25(27)31)17-23(30)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-16,24H,17H2,1-3H3.
What are the key properties of 6-(4-bromophenyl)-3,5,5-trimethyl-3-[2-oxo-2-(4-phenylphenyl)ethyl]oxane-2,4-dione?
6-(4-bromophenyl)-3,5,5-trimethyl-3-[2-oxo-2-(4-phenylphenyl)ethyl]oxane-2,4-dione has a molecular weight of 505.41 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-3,5,5-trimethyl-3-[2-oxo-2-(4-phenylphenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 15504914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).