5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one

C13H17ClO3 — CID 18931430

IUPAC5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one
SMILESCOc1ccc(OC)c(C(=O)CCCCCl)c1
InChIInChI=1S/C13H17ClO3/c1-16-10-6-7-13(17-2)11(9-10)12(15)5-3-4-8-14/h6-7,9H,3-5,8H2,1-2H3
InChIKeyNZYWJVKCYZZZCZ-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.30
Rot. Bonds7

About 5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one

5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one (PubChem CID 18931430) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one.

Molecular Properties

Compound Name5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one
PubChem CID18931430
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one
SMILESCOc1ccc(OC)c(C(=O)CCCCCl)c1
InChIInChI=1S/C13H17ClO3/c1-16-10-6-7-13(17-2)11(9-10)12(15)5-3-4-8-14/h6-7,9H,3-5,8H2,1-2H3
InChIKeyNZYWJVKCYZZZCZ-UHFFFAOYSA-N
XLogP3.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-1-(2-chloro-5-methoxyphenyl)pentan-1-one
CID 146009620
4-chloro-1-(2-chloro-5-methoxyphenyl)butan-1-one
CID 82050615
3-amino-1-(2,5-dimethoxyphenyl)propan-1-one
CID 10149089
1-(2,5-dimethoxyphenyl)-5-methylhexan-1-one
CID 115795487
1-(2,5-dimethoxyphenyl)pentane-1,4-dione
CID 43608296
6-(2,5-dimethoxyphenyl)-2-methyl-6-oxohexanoic acid
CID 70041189
11-bromo-1-(2,5-dimethoxyphenyl)undecan-1-one;12-bromododecanoic acid;bis(12-bromododecanoyl chloride);1,4-dimethoxybenzene
CID 158811647
3-(2,5-dimethoxyphenyl)-3-oxopropane-1-sulfonic acid
CID 94698323
5-chloro-1-(4-fluoro-2-methoxyphenyl)pentan-1-one
CID 146006797
1-(2,5-dimethoxyphenyl)-4-thiophen-2-ylbutan-1-one
CID 105098364
1-(2,5-dimethoxyphenyl)-2-(dimethylamino)ethanone
CID 13302045
1-(5-chloro-2-methoxyphenyl)hexan-1-one
CID 57310982

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one?
The IUPAC name of 5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one (CID 18931430) is 5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one.
What is the SMILES notation for 5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one?
The canonical SMILES for 5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one is COc1ccc(OC)c(C(=O)CCCCCl)c1.
What is the InChIKey of 5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one?
The InChIKey is NZYWJVKCYZZZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-16-10-6-7-13(17-2)11(9-10)12(15)5-3-4-8-14/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one?
5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one has a molecular weight of 256.73 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one is sourced from PubChem (CID 18931430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).