2-chloro-1-(3,4-diethoxyphenyl)butan-1-one

C14H19ClO3 — CID 82254834

IUPAC2-chloro-1-(3,4-diethoxyphenyl)butan-1-one
SMILESCCOc1ccc(C(=O)C(Cl)CC)cc1OCC
InChIInChI=1S/C14H19ClO3/c1-4-11(15)14(16)10-7-8-12(17-5-2)13(9-10)18-6-3/h7-9,11H,4-6H2,1-3H3
InChIKeyAXNLIPOVLWTILE-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.68
Rot. Bonds7

About 2-chloro-1-(3,4-diethoxyphenyl)butan-1-one

2-chloro-1-(3,4-diethoxyphenyl)butan-1-one (PubChem CID 82254834) has the molecular formula C14H19ClO3 and a molecular weight of 270.76 g/mol. Its IUPAC name is 2-chloro-1-(3,4-diethoxyphenyl)butan-1-one.

Molecular Properties

Compound Name2-chloro-1-(3,4-diethoxyphenyl)butan-1-one
PubChem CID82254834
Molecular FormulaC14H19ClO3
Molecular Weight270.76 g/mol
Exact Mass270.10
IUPAC Name2-chloro-1-(3,4-diethoxyphenyl)butan-1-one
SMILESCCOc1ccc(C(=O)C(Cl)CC)cc1OCC
InChIInChI=1S/C14H19ClO3/c1-4-11(15)14(16)10-7-8-12(17-5-2)13(9-10)18-6-3/h7-9,11H,4-6H2,1-3H3
InChIKeyAXNLIPOVLWTILE-UHFFFAOYSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(4-fluoro-3-methoxyphenyl)butan-1-one
CID 146006827
bis(3,4-diethoxyphenyl)methanone
CID 135325793
2-cyclopropyl-1-(3,4-diethoxyphenyl)propan-1-one
CID 83154555
2-(2-chlorophenyl)-1-(3,4-diethoxyphenyl)-2-hydroxyethanone
CID 141186546
butan-2-yl 3,4-diethoxybenzoate
CID 82186290
ethyl 3,4-diethoxybenzoate
CID 586407
1-(3,4-diethoxyphenyl)-2-pyrrolidin-1-ylpropan-1-one
CID 6430840
1-(3,4-diethoxyphenyl)-2,2-dimethylpropan-1-one
CID 43337638
3,4-diethoxy-N,N-dimethylbenzamide
CID 3370911
5-(3,4-diethoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 62934490
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
2-amino-1-(3,4-diethoxyphenyl)ethanone;hydrochloride
CID 131632754

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3,4-diethoxyphenyl)butan-1-one?
The IUPAC name of 2-chloro-1-(3,4-diethoxyphenyl)butan-1-one (CID 82254834) is 2-chloro-1-(3,4-diethoxyphenyl)butan-1-one.
What is the SMILES notation for 2-chloro-1-(3,4-diethoxyphenyl)butan-1-one?
The canonical SMILES for 2-chloro-1-(3,4-diethoxyphenyl)butan-1-one is CCOc1ccc(C(=O)C(Cl)CC)cc1OCC.
What is the InChIKey of 2-chloro-1-(3,4-diethoxyphenyl)butan-1-one?
The InChIKey is AXNLIPOVLWTILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO3/c1-4-11(15)14(16)10-7-8-12(17-5-2)13(9-10)18-6-3/h7-9,11H,4-6H2,1-3H3.
What are the key properties of 2-chloro-1-(3,4-diethoxyphenyl)butan-1-one?
2-chloro-1-(3,4-diethoxyphenyl)butan-1-one has a molecular weight of 270.76 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3,4-diethoxyphenyl)butan-1-one is sourced from PubChem (CID 82254834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).