2-bromo-1-(4-chlorophenyl)-7-ethylnonane-1,4-dione

C17H22BrClO2 — CID 143822998

IUPAC2-bromo-1-(4-chlorophenyl)-7-ethylnonane-1,4-dione
SMILESCCC(CC)CCC(=O)CC(Br)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H22BrClO2/c1-3-12(4-2)5-10-15(20)11-16(18)17(21)13-6-8-14(19)9-7-13/h6-9,12,16H,3-5,10-11H2,1-2H3
InChIKeyFNVAUUPBKWGQMP-UHFFFAOYSA-N
MW373.72 g/mol
LogP5.46
Rot. Bonds9

About 2-bromo-1-(4-chlorophenyl)-7-ethylnonane-1,4-dione

2-bromo-1-(4-chlorophenyl)-7-ethylnonane-1,4-dione (PubChem CID 143822998) has the molecular formula C17H22BrClO2 and a molecular weight of 373.72 g/mol. Its IUPAC name is 2-bromo-1-(4-chlorophenyl)-7-ethylnonane-1,4-dione.

Molecular Properties

Compound Name2-bromo-1-(4-chlorophenyl)-7-ethylnonane-1,4-dione
PubChem CID143822998
Molecular FormulaC17H22BrClO2
Molecular Weight373.72 g/mol
Exact Mass372.05
IUPAC Name2-bromo-1-(4-chlorophenyl)-7-ethylnonane-1,4-dione
SMILESCCC(CC)CCC(=O)CC(Br)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H22BrClO2/c1-3-12(4-2)5-10-15(20)11-16(18)17(21)13-6-8-14(19)9-7-13/h6-9,12,16H,3-5,10-11H2,1-2H3
InChIKeyFNVAUUPBKWGQMP-UHFFFAOYSA-N
XLogP5.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.72
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-chlorophenyl)-7-ethylnonane-1,4-dione?
The IUPAC name of 2-bromo-1-(4-chlorophenyl)-7-ethylnonane-1,4-dione (CID 143822998) is 2-bromo-1-(4-chlorophenyl)-7-ethylnonane-1,4-dione.
What is the SMILES notation for 2-bromo-1-(4-chlorophenyl)-7-ethylnonane-1,4-dione?
The canonical SMILES for 2-bromo-1-(4-chlorophenyl)-7-ethylnonane-1,4-dione is CCC(CC)CCC(=O)CC(Br)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-bromo-1-(4-chlorophenyl)-7-ethylnonane-1,4-dione?
The InChIKey is FNVAUUPBKWGQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrClO2/c1-3-12(4-2)5-10-15(20)11-16(18)17(21)13-6-8-14(19)9-7-13/h6-9,12,16H,3-5,10-11H2,1-2H3.
What are the key properties of 2-bromo-1-(4-chlorophenyl)-7-ethylnonane-1,4-dione?
2-bromo-1-(4-chlorophenyl)-7-ethylnonane-1,4-dione has a molecular weight of 373.72 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-chlorophenyl)-7-ethylnonane-1,4-dione is sourced from PubChem (CID 143822998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).