5-bromo-1-(4-chloro-3-ethylphenyl)pentan-1-one

C13H16BrClO — CID 146008336

IUPAC5-bromo-1-(4-chloro-3-ethylphenyl)pentan-1-one
SMILESCCc1cc(C(=O)CCCCBr)ccc1Cl
InChIInChI=1S/C13H16BrClO/c1-2-10-9-11(6-7-12(10)15)13(16)5-3-4-8-14/h6-7,9H,2-5,8H2,1H3
InChIKeyJZSJARPWLMSVEY-UHFFFAOYSA-N
MW303.63 g/mol
LogP4.65
Rot. Bonds6

About 5-bromo-1-(4-chloro-3-ethylphenyl)pentan-1-one

5-bromo-1-(4-chloro-3-ethylphenyl)pentan-1-one (PubChem CID 146008336) has the molecular formula C13H16BrClO and a molecular weight of 303.63 g/mol. Its IUPAC name is 5-bromo-1-(4-chloro-3-ethylphenyl)pentan-1-one.

Molecular Properties

Compound Name5-bromo-1-(4-chloro-3-ethylphenyl)pentan-1-one
PubChem CID146008336
Molecular FormulaC13H16BrClO
Molecular Weight303.63 g/mol
Exact Mass302.01
IUPAC Name5-bromo-1-(4-chloro-3-ethylphenyl)pentan-1-one
SMILESCCc1cc(C(=O)CCCCBr)ccc1Cl
InChIInChI=1S/C13H16BrClO/c1-2-10-9-11(6-7-12(10)15)13(16)5-3-4-8-14/h6-7,9H,2-5,8H2,1H3
InChIKeyJZSJARPWLMSVEY-UHFFFAOYSA-N
XLogP4.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.63
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one
CID 146005628
4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one
CID 146005835
5-bromo-1-[4-chloro-3-(trifluoromethyl)phenyl]pentan-1-one
CID 146008489
5-bromo-1-(4-ethylphenyl)pentan-1-one
CID 146006591
4-chloro-3-ethylbenzoic acid
CID 21412279
5-bromo-1-[3-chloro-4-(trifluoromethyl)phenyl]pentan-1-one
CID 146009408
1-(4-chloro-3-ethylphenyl)-3-cyclopentylpropan-1-one
CID 146008352
3-bromo-1-[3-(chloromethyl)-4-ethylphenyl]propan-1-one
CID 131412856
2-bromo-1-(4-chloro-3-ethylphenyl)propan-1-one
CID 131030285
1-(4-chloro-3-ethylphenyl)-2-methylprop-2-en-1-one
CID 130136666
(E)-1-(4-chloro-3-ethylphenyl)but-2-en-1-one
CID 130136665
1-(4-chloro-3-methoxyphenyl)pentan-1-one
CID 79701046

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(4-chloro-3-ethylphenyl)pentan-1-one?
The IUPAC name of 5-bromo-1-(4-chloro-3-ethylphenyl)pentan-1-one (CID 146008336) is 5-bromo-1-(4-chloro-3-ethylphenyl)pentan-1-one.
What is the SMILES notation for 5-bromo-1-(4-chloro-3-ethylphenyl)pentan-1-one?
The canonical SMILES for 5-bromo-1-(4-chloro-3-ethylphenyl)pentan-1-one is CCc1cc(C(=O)CCCCBr)ccc1Cl.
What is the InChIKey of 5-bromo-1-(4-chloro-3-ethylphenyl)pentan-1-one?
The InChIKey is JZSJARPWLMSVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO/c1-2-10-9-11(6-7-12(10)15)13(16)5-3-4-8-14/h6-7,9H,2-5,8H2,1H3.
What are the key properties of 5-bromo-1-(4-chloro-3-ethylphenyl)pentan-1-one?
5-bromo-1-(4-chloro-3-ethylphenyl)pentan-1-one has a molecular weight of 303.63 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(4-chloro-3-ethylphenyl)pentan-1-one is sourced from PubChem (CID 146008336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).