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

C12H14Cl2O2 — CID 146009620

IUPAC5-chloro-1-(2-chloro-5-methoxyphenyl)pentan-1-one
SMILESCOc1ccc(Cl)c(C(=O)CCCCCl)c1
InChIInChI=1S/C12H14Cl2O2/c1-16-9-5-6-11(14)10(8-9)12(15)4-2-3-7-13/h5-6,8H,2-4,7H2,1H3
InChIKeyXPQBVTAZZJIRGB-UHFFFAOYSA-N
MW261.15 g/mol
LogP3.94
Rot. Bonds6

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

5-chloro-1-(2-chloro-5-methoxyphenyl)pentan-1-one (PubChem CID 146009620) has the molecular formula C12H14Cl2O2 and a molecular weight of 261.15 g/mol. Its IUPAC name is 5-chloro-1-(2-chloro-5-methoxyphenyl)pentan-1-one.

Molecular Properties

Compound Name5-chloro-1-(2-chloro-5-methoxyphenyl)pentan-1-one
PubChem CID146009620
Molecular FormulaC12H14Cl2O2
Molecular Weight261.15 g/mol
Exact Mass260.04
IUPAC Name5-chloro-1-(2-chloro-5-methoxyphenyl)pentan-1-one
SMILESCOc1ccc(Cl)c(C(=O)CCCCCl)c1
InChIInChI=1S/C12H14Cl2O2/c1-16-9-5-6-11(14)10(8-9)12(15)4-2-3-7-13/h5-6,8H,2-4,7H2,1H3
InChIKeyXPQBVTAZZJIRGB-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 53.94
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

4-chloro-1-(2-chloro-5-methoxyphenyl)butan-1-one
CID 82050615
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4-chloro-1-(5-methoxy-1H-indol-3-yl)butan-1-one
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4-chloro-1-(2-chloro-4-ethoxyphenyl)butan-1-one
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CID 57000911
5-chloro-1-(4-fluoro-2-methoxyphenyl)pentan-1-one
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1-(2-chloro-4-methoxyphenyl)-3-(methylamino)propan-1-one
CID 95447653
(2-chloro-5-methoxyphenyl) 3-chloropropanoate
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2-chloro-5-methoxyphenyl)pentan-1-one?
The IUPAC name of 5-chloro-1-(2-chloro-5-methoxyphenyl)pentan-1-one (CID 146009620) is 5-chloro-1-(2-chloro-5-methoxyphenyl)pentan-1-one.
What is the SMILES notation for 5-chloro-1-(2-chloro-5-methoxyphenyl)pentan-1-one?
The canonical SMILES for 5-chloro-1-(2-chloro-5-methoxyphenyl)pentan-1-one is COc1ccc(Cl)c(C(=O)CCCCCl)c1.
What is the InChIKey of 5-chloro-1-(2-chloro-5-methoxyphenyl)pentan-1-one?
The InChIKey is XPQBVTAZZJIRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O2/c1-16-9-5-6-11(14)10(8-9)12(15)4-2-3-7-13/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 5-chloro-1-(2-chloro-5-methoxyphenyl)pentan-1-one?
5-chloro-1-(2-chloro-5-methoxyphenyl)pentan-1-one has a molecular weight of 261.15 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2-chloro-5-methoxyphenyl)pentan-1-one is sourced from PubChem (CID 146009620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).