1-[3-(3-chloropropoxy)phenyl]ethanone

C11H13ClO2 — CID 14348752

IUPAC1-[3-(3-chloropropoxy)phenyl]ethanone
SMILESCC(=O)c1cccc(OCCCCl)c1
InChIInChI=1S/C11H13ClO2/c1-9(13)10-4-2-5-11(8-10)14-7-3-6-12/h2,4-5,8H,3,6-7H2,1H3
InChIKeyCPOBOLPUXKAIRD-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.90
Rot. Bonds5

About 1-[3-(3-chloropropoxy)phenyl]ethanone

1-[3-(3-chloropropoxy)phenyl]ethanone (PubChem CID 14348752) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 1-[3-(3-chloropropoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(3-chloropropoxy)phenyl]ethanone
PubChem CID14348752
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name1-[3-(3-chloropropoxy)phenyl]ethanone
SMILESCC(=O)c1cccc(OCCCCl)c1
InChIInChI=1S/C11H13ClO2/c1-9(13)10-4-2-5-11(8-10)14-7-3-6-12/h2,4-5,8H,3,6-7H2,1H3
InChIKeyCPOBOLPUXKAIRD-UHFFFAOYSA-N
XLogP2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.90
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-[3-(chloromethoxy)phenyl]ethanone
CID 79531382
1-[3-(4-methoxybutoxy)phenyl]ethanone
CID 57239152
1-[3-(3-aminopropoxy)phenyl]ethanone
CID 82146512
1-(3-henicosoxyphenyl)ethanone
CID 23127401
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
1-[3-(4-phenylbutoxy)phenyl]ethanone
CID 114333666
1-[3-(2-methylsulfonylethoxy)phenyl]ethanone
CID 60917043
1-[3-(3,3-difluorobutoxy)phenyl]ethanone
CID 84691840
2-(3-acetylphenoxy)ethyl-diethylazanium
CID 7273681
1-[3-(2-ethylsulfanylethoxy)phenyl]ethanone
CID 115881899
1-[4-[6-[3-[6-(4-acetylphenoxy)hexoxy]phenoxy]hexoxy]phenyl]ethanone
CID 23520521
1-[3-[[hydroxy(dimethyl)-λ4-sulfanyl]methoxy]phenyl]ethanone
CID 144853014

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloropropoxy)phenyl]ethanone?
The IUPAC name of 1-[3-(3-chloropropoxy)phenyl]ethanone (CID 14348752) is 1-[3-(3-chloropropoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-(3-chloropropoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-(3-chloropropoxy)phenyl]ethanone is CC(=O)c1cccc(OCCCCl)c1.
What is the InChIKey of 1-[3-(3-chloropropoxy)phenyl]ethanone?
The InChIKey is CPOBOLPUXKAIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-9(13)10-4-2-5-11(8-10)14-7-3-6-12/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of 1-[3-(3-chloropropoxy)phenyl]ethanone?
1-[3-(3-chloropropoxy)phenyl]ethanone has a molecular weight of 212.68 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloropropoxy)phenyl]ethanone is sourced from PubChem (CID 14348752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).