bromobenzene;4-(4-bromophenyl)-4-oxobutanoic acid;oxolane-2,5-dione;trichloroalumane

C20H18AlBr2Cl3O6 — CID 160989507

IUPACbromobenzene;4-(4-bromophenyl)-4-oxobutanoic acid;oxolane-2,5-dione;trichloroalumane
SMILESBrc1ccccc1.Cl[Al](Cl)Cl.O=C(O)CCC(=O)c1ccc(Br)cc1.O=C1CCC(=O)O1
InChIInChI=1S/C10H9BrO3.C6H5Br.C4H4O3.Al.3ClH/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14;7-6-4-2-1-3-5-6;5-3-1-2-4(6)7-3;;;;/h1-4H,5-6H2,(H,13,14);1-5H;1-2H2;;3*1H/q;;;+3;;;/p-3
InChIKeyTUKYBIGKNCCNNI-UHFFFAOYSA-K
MW647.51 g/mol
LogP6.48
Rot. Bonds4

About bromobenzene;4-(4-bromophenyl)-4-oxobutanoic acid;oxolane-2,5-dione;trichloroalumane

bromobenzene;4-(4-bromophenyl)-4-oxobutanoic acid;oxolane-2,5-dione;trichloroalumane (PubChem CID 160989507) has the molecular formula C20H18AlBr2Cl3O6 and a molecular weight of 647.51 g/mol. Its IUPAC name is bromobenzene;4-(4-bromophenyl)-4-oxobutanoic acid;oxolane-2,5-dione;trichloroalumane.

Molecular Properties

Compound Namebromobenzene;4-(4-bromophenyl)-4-oxobutanoic acid;oxolane-2,5-dione;trichloroalumane
PubChem CID160989507
Molecular FormulaC20H18AlBr2Cl3O6
Molecular Weight647.51 g/mol
Exact Mass643.84
IUPAC Namebromobenzene;4-(4-bromophenyl)-4-oxobutanoic acid;oxolane-2,5-dione;trichloroalumane
SMILESBrc1ccccc1.Cl[Al](Cl)Cl.O=C(O)CCC(=O)c1ccc(Br)cc1.O=C1CCC(=O)O1
InChIInChI=1S/C10H9BrO3.C6H5Br.C4H4O3.Al.3ClH/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14;7-6-4-2-1-3-5-6;5-3-1-2-4(6)7-3;;;;/h1-4H,5-6H2,(H,13,14);1-5H;1-2H2;;3*1H/q;;;+3;;;/p-3
InChIKeyTUKYBIGKNCCNNI-UHFFFAOYSA-K
XLogP6.48
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.51
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bromobenzene;4-(4-bromophenyl)-4-oxobutanoic acid;oxolane-2,5-dione;trichloroalumane with MolForge

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

Launch Full Analysis

Related Compounds

3-(benzylideneamino)-1-(4-bromophenyl)propan-1-one
CID 67666584
CID 89129165
CID 89129165
1-bromo-3-methylbenzene;4-[4-(3-methylphenyl)phenyl]-4-oxobutanoic acid
CID 159283163
3-[[2-(4-bromophenyl)-2-oxoethyl]amino]propanoic acid
CID 82101426
2-[3-(4-bromophenyl)-3-oxopropyl]isoindole-1,3-dione
CID 59446740
4-oxo-4-[4-[(2-phenylacetyl)amino]phenyl]butanoic acid
CID 22992511
2-(4-bromophenyl)-1-(4-phenoxyphenyl)ethanone
CID 14256935
1-(4-bromophenyl)-3-[(2-hydroxy-2-phenylethyl)amino]propan-1-one
CID 110177571
4-oxo-4-phenylbutanoyl chloride
CID 10932389
4-oxo-4-phenylbutanethioic S-acid
CID 54460780
4-benzylsulfinyl-1-(4-bromophenyl)butan-1-one
CID 64640256
(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6391991

Frequently Asked Questions

What is the IUPAC name of bromobenzene;4-(4-bromophenyl)-4-oxobutanoic acid;oxolane-2,5-dione;trichloroalumane?
The IUPAC name of bromobenzene;4-(4-bromophenyl)-4-oxobutanoic acid;oxolane-2,5-dione;trichloroalumane (CID 160989507) is bromobenzene;4-(4-bromophenyl)-4-oxobutanoic acid;oxolane-2,5-dione;trichloroalumane.
What is the SMILES notation for bromobenzene;4-(4-bromophenyl)-4-oxobutanoic acid;oxolane-2,5-dione;trichloroalumane?
The canonical SMILES for bromobenzene;4-(4-bromophenyl)-4-oxobutanoic acid;oxolane-2,5-dione;trichloroalumane is Brc1ccccc1.Cl[Al](Cl)Cl.O=C(O)CCC(=O)c1ccc(Br)cc1.O=C1CCC(=O)O1.
What is the InChIKey of bromobenzene;4-(4-bromophenyl)-4-oxobutanoic acid;oxolane-2,5-dione;trichloroalumane?
The InChIKey is TUKYBIGKNCCNNI-UHFFFAOYSA-K. The full InChI is InChI=1S/C10H9BrO3.C6H5Br.C4H4O3.Al.3ClH/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14;7-6-4-2-1-3-5-6;5-3-1-2-4(6)7-3;;;;/h1-4H,5-6H2,(H,13,14);1-5H;1-2H2;;3*1H/q;;;+3;;;/p-3.
What are the key properties of bromobenzene;4-(4-bromophenyl)-4-oxobutanoic acid;oxolane-2,5-dione;trichloroalumane?
bromobenzene;4-(4-bromophenyl)-4-oxobutanoic acid;oxolane-2,5-dione;trichloroalumane has a molecular weight of 647.51 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;4-(4-bromophenyl)-4-oxobutanoic acid;oxolane-2,5-dione;trichloroalumane is sourced from PubChem (CID 160989507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).