1-(3-chloro-4-octoxyphenyl)ethanone

C16H23ClO2 — CID 55223026

IUPAC1-(3-chloro-4-octoxyphenyl)ethanone
SMILESCCCCCCCCOc1ccc(C(C)=O)cc1Cl
InChIInChI=1S/C16H23ClO2/c1-3-4-5-6-7-8-11-19-16-10-9-14(13(2)18)12-15(16)17/h9-10,12H,3-8,11H2,1-2H3
InChIKeyXGRMPZQXYSANED-UHFFFAOYSA-N
MW282.81 g/mol
LogP5.28
Rot. Bonds9

About 1-(3-chloro-4-octoxyphenyl)ethanone

1-(3-chloro-4-octoxyphenyl)ethanone (PubChem CID 55223026) has the molecular formula C16H23ClO2 and a molecular weight of 282.81 g/mol. Its IUPAC name is 1-(3-chloro-4-octoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-chloro-4-octoxyphenyl)ethanone
PubChem CID55223026
Molecular FormulaC16H23ClO2
Molecular Weight282.81 g/mol
Exact Mass282.14
IUPAC Name1-(3-chloro-4-octoxyphenyl)ethanone
SMILESCCCCCCCCOc1ccc(C(C)=O)cc1Cl
InChIInChI=1S/C16H23ClO2/c1-3-4-5-6-7-8-11-19-16-10-9-14(13(2)18)12-15(16)17/h9-10,12H,3-8,11H2,1-2H3
InChIKeyXGRMPZQXYSANED-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.81
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
1-[4-(2-butoxyethoxy)-3-chlorophenyl]ethanone
CID 55132462
3-chloro-4-dodecoxybenzamide
CID 172740881
1-[4-(3-chloro-4-octoxyphenyl)sulfanylphenyl]ethanone
CID 118297057
1-[3-chloro-4-(4,4-dimethylpentoxy)phenyl]ethanone
CID 114209497
1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
CID 59384446
4-(3-chloro-4-hexadecoxybenzoyl)oxybenzoic acid
CID 91941140
[4-(4-octoxyphenyl)phenyl] 3-chloro-4-pentoxybenzoate
CID 19847048
1-(4-acetyl-2-chlorophenoxy)butan-2-one
CID 99578755
methyl 5-acetyl-2-pentoxybenzoate
CID 121004853

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-octoxyphenyl)ethanone?
The IUPAC name of 1-(3-chloro-4-octoxyphenyl)ethanone (CID 55223026) is 1-(3-chloro-4-octoxyphenyl)ethanone.
What is the SMILES notation for 1-(3-chloro-4-octoxyphenyl)ethanone?
The canonical SMILES for 1-(3-chloro-4-octoxyphenyl)ethanone is CCCCCCCCOc1ccc(C(C)=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-octoxyphenyl)ethanone?
The InChIKey is XGRMPZQXYSANED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO2/c1-3-4-5-6-7-8-11-19-16-10-9-14(13(2)18)12-15(16)17/h9-10,12H,3-8,11H2,1-2H3.
What are the key properties of 1-(3-chloro-4-octoxyphenyl)ethanone?
1-(3-chloro-4-octoxyphenyl)ethanone has a molecular weight of 282.81 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-octoxyphenyl)ethanone is sourced from PubChem (CID 55223026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).