5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one

C12H14BrClO2 — CID 146005779

IUPAC5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one
SMILESCOc1ccc(Cl)cc1C(=O)CCCCBr
InChIInChI=1S/C12H14BrClO2/c1-16-12-6-5-9(14)8-10(12)11(15)4-2-3-7-13/h5-6,8H,2-4,7H2,1H3
InChIKeyBENRJFCUEBIPGK-UHFFFAOYSA-N
MW305.60 g/mol
LogP4.10
Rot. Bonds6

About 5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one

5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one (PubChem CID 146005779) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is 5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one.

Molecular Properties

Compound Name5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one
PubChem CID146005779
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Name5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one
SMILESCOc1ccc(Cl)cc1C(=O)CCCCBr
InChIInChI=1S/C12H14BrClO2/c1-16-12-6-5-9(14)8-10(12)11(15)4-2-3-7-13/h5-6,8H,2-4,7H2,1H3
InChIKeyBENRJFCUEBIPGK-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-(5-chloro-2-methoxyphenyl)hexan-1-one
CID 57310982
1-(5-chloro-2-methoxyphenyl)octan-1-one
CID 112698728
5-bromo-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 146007223
5-bromo-N-(5-chloro-2-methoxyphenyl)pentanamide
CID 103601683
5-amino-1-(5-chloro-2-methoxyphenyl)hexan-1-one
CID 116610213
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CID 62791296
7-bromo-1-(5-chloro-2-hydroxyphenyl)heptan-1-one
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6-bromo-1-(5-chloro-2-hydroxyphenyl)hexan-1-one
CID 18931145
4-(4-tert-butylphenyl)-1-(5-chloro-2-methoxyphenyl)butan-1-one
CID 160827198
1-(5-chloro-2-methoxyphenyl)-3-(propan-2-ylamino)propan-1-one
CID 94271591
1-(5-chloro-2-methoxyphenyl)-4-thiophen-2-ylbutan-1-one
CID 105094097
11-bromo-1-(2,5-dimethoxyphenyl)undecan-1-one;12-bromododecanoic acid;bis(12-bromododecanoyl chloride);1,4-dimethoxybenzene
CID 158811647

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one?
The IUPAC name of 5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one (CID 146005779) is 5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one.
What is the SMILES notation for 5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one?
The canonical SMILES for 5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one is COc1ccc(Cl)cc1C(=O)CCCCBr.
What is the InChIKey of 5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one?
The InChIKey is BENRJFCUEBIPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2/c1-16-12-6-5-9(14)8-10(12)11(15)4-2-3-7-13/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one?
5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one has a molecular weight of 305.60 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one is sourced from PubChem (CID 146005779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).