1-(4-bromo-2-ethylphenyl)hexane-1,3,4-trione

C14H15BrO3 — CID 153296084

IUPAC1-(4-bromo-2-ethylphenyl)hexane-1,3,4-trione
SMILESCCC(=O)C(=O)CC(=O)c1ccc(Br)cc1CC
InChIInChI=1S/C14H15BrO3/c1-3-9-7-10(15)5-6-11(9)13(17)8-14(18)12(16)4-2/h5-7H,3-4,8H2,1-2H3
InChIKeyQXYZYIPAXNZFFO-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.13
Rot. Bonds6

About 1-(4-bromo-2-ethylphenyl)hexane-1,3,4-trione

1-(4-bromo-2-ethylphenyl)hexane-1,3,4-trione (PubChem CID 153296084) has the molecular formula C14H15BrO3 and a molecular weight of 311.18 g/mol. Its IUPAC name is 1-(4-bromo-2-ethylphenyl)hexane-1,3,4-trione.

Molecular Properties

Compound Name1-(4-bromo-2-ethylphenyl)hexane-1,3,4-trione
PubChem CID153296084
Molecular FormulaC14H15BrO3
Molecular Weight311.18 g/mol
Exact Mass310.02
IUPAC Name1-(4-bromo-2-ethylphenyl)hexane-1,3,4-trione
SMILESCCC(=O)C(=O)CC(=O)c1ccc(Br)cc1CC
InChIInChI=1S/C14H15BrO3/c1-3-9-7-10(15)5-6-11(9)13(17)8-14(18)12(16)4-2/h5-7H,3-4,8H2,1-2H3
InChIKeyQXYZYIPAXNZFFO-UHFFFAOYSA-N
XLogP3.13
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-bromo-2-ethylbenzoate
CID 22568988
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CID 81289356
N-(4-bromo-2-ethylphenyl)-3-(ethylamino)propanamide
CID 81291962
1-(4-bromo-2-ethylphenyl)-2-methylpropan-1-one;6,7-dimethyloct-7-en-3-one
CID 155584725
2-amino-N-(4-bromo-2-ethylphenyl)acetamide;hydrochloride
CID 119291314
4-bromo-2-(iodomethyl)benzoyl iodide
CID 139307710
3-bromo-1-(2-ethyl-4-methylphenyl)propan-1-one
CID 134624571
3-bromo-1-(2-ethyl-4-fluorophenyl)propan-1-one
CID 134624566
1-(2-amino-4-bromophenyl)butan-1-one
CID 116591729
N-(4-bromo-2-ethylphenyl)-2,3-dihydroxybenzamide
CID 114343713
1-(4-bromo-2-chlorophenyl)-2-(4-ethylphenyl)ethanone
CID 114963420
4-bromo-1-N,2-N-diethylbenzene-1,2-dicarboxamide
CID 119013862

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-ethylphenyl)hexane-1,3,4-trione?
The IUPAC name of 1-(4-bromo-2-ethylphenyl)hexane-1,3,4-trione (CID 153296084) is 1-(4-bromo-2-ethylphenyl)hexane-1,3,4-trione.
What is the SMILES notation for 1-(4-bromo-2-ethylphenyl)hexane-1,3,4-trione?
The canonical SMILES for 1-(4-bromo-2-ethylphenyl)hexane-1,3,4-trione is CCC(=O)C(=O)CC(=O)c1ccc(Br)cc1CC.
What is the InChIKey of 1-(4-bromo-2-ethylphenyl)hexane-1,3,4-trione?
The InChIKey is QXYZYIPAXNZFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO3/c1-3-9-7-10(15)5-6-11(9)13(17)8-14(18)12(16)4-2/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 1-(4-bromo-2-ethylphenyl)hexane-1,3,4-trione?
1-(4-bromo-2-ethylphenyl)hexane-1,3,4-trione has a molecular weight of 311.18 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-ethylphenyl)hexane-1,3,4-trione is sourced from PubChem (CID 153296084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).