2-bromo-1-[6-(2-bromoacetyl)-9,9-dimethylxanthen-2-yl]ethanone

C19H16Br2O3 — CID 88948369

IUPAC2-bromo-1-[6-(2-bromoacetyl)-9,9-dimethylxanthen-2-yl]ethanone
SMILESCC1(C)c2ccc(C(=O)CBr)cc2Oc2ccc(C(=O)CBr)cc21
InChIInChI=1S/C19H16Br2O3/c1-19(2)13-5-3-12(16(23)10-21)8-18(13)24-17-6-4-11(7-14(17)19)15(22)9-20/h3-8H,9-10H2,1-2H3
InChIKeyVLYHMTLQWNYFJJ-UHFFFAOYSA-N
MW452.14 g/mol
LogP5.27
Rot. Bonds4

About 2-bromo-1-[6-(2-bromoacetyl)-9,9-dimethylxanthen-2-yl]ethanone

2-bromo-1-[6-(2-bromoacetyl)-9,9-dimethylxanthen-2-yl]ethanone (PubChem CID 88948369) has the molecular formula C19H16Br2O3 and a molecular weight of 452.14 g/mol. Its IUPAC name is 2-bromo-1-[6-(2-bromoacetyl)-9,9-dimethylxanthen-2-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[6-(2-bromoacetyl)-9,9-dimethylxanthen-2-yl]ethanone
PubChem CID88948369
Molecular FormulaC19H16Br2O3
Molecular Weight452.14 g/mol
Exact Mass449.95
IUPAC Name2-bromo-1-[6-(2-bromoacetyl)-9,9-dimethylxanthen-2-yl]ethanone
SMILESCC1(C)c2ccc(C(=O)CBr)cc2Oc2ccc(C(=O)CBr)cc21
InChIInChI=1S/C19H16Br2O3/c1-19(2)13-5-3-12(16(23)10-21)8-18(13)24-17-6-4-11(7-14(17)19)15(22)9-20/h3-8H,9-10H2,1-2H3
InChIKeyVLYHMTLQWNYFJJ-UHFFFAOYSA-N
XLogP5.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.14
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromo-1-[6-(2-bromoacetyl)-9,9-dimethylxanthen-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[6-(2-bromoacetyl)-9,9-dimethylxanthen-2-yl]ethanone?
The IUPAC name of 2-bromo-1-[6-(2-bromoacetyl)-9,9-dimethylxanthen-2-yl]ethanone (CID 88948369) is 2-bromo-1-[6-(2-bromoacetyl)-9,9-dimethylxanthen-2-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[6-(2-bromoacetyl)-9,9-dimethylxanthen-2-yl]ethanone?
The canonical SMILES for 2-bromo-1-[6-(2-bromoacetyl)-9,9-dimethylxanthen-2-yl]ethanone is CC1(C)c2ccc(C(=O)CBr)cc2Oc2ccc(C(=O)CBr)cc21.
What is the InChIKey of 2-bromo-1-[6-(2-bromoacetyl)-9,9-dimethylxanthen-2-yl]ethanone?
The InChIKey is VLYHMTLQWNYFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Br2O3/c1-19(2)13-5-3-12(16(23)10-21)8-18(13)24-17-6-4-11(7-14(17)19)15(22)9-20/h3-8H,9-10H2,1-2H3.
What are the key properties of 2-bromo-1-[6-(2-bromoacetyl)-9,9-dimethylxanthen-2-yl]ethanone?
2-bromo-1-[6-(2-bromoacetyl)-9,9-dimethylxanthen-2-yl]ethanone has a molecular weight of 452.14 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[6-(2-bromoacetyl)-9,9-dimethylxanthen-2-yl]ethanone is sourced from PubChem (CID 88948369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).