1-(3,4-dichlorophenyl)-4-methoxybutan-1-one

C11H12Cl2O2 — CID 65091899

IUPAC1-(3,4-dichlorophenyl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2O2/c1-15-6-2-3-11(14)8-4-5-9(12)10(13)7-8/h4-5,7H,2-3,6H2,1H3
InChIKeyVXTLXOZSKOBXBD-UHFFFAOYSA-N
MW247.12 g/mol
LogP3.60
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-4-methoxybutan-1-one

1-(3,4-dichlorophenyl)-4-methoxybutan-1-one (PubChem CID 65091899) has the molecular formula C11H12Cl2O2 and a molecular weight of 247.12 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-4-methoxybutan-1-one
PubChem CID65091899
Molecular FormulaC11H12Cl2O2
Molecular Weight247.12 g/mol
Exact Mass246.02
IUPAC Name1-(3,4-dichlorophenyl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2O2/c1-15-6-2-3-11(14)8-4-5-9(12)10(13)7-8/h4-5,7H,2-3,6H2,1H3
InChIKeyVXTLXOZSKOBXBD-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
LogP ≤ 53.60
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

1-(3,4-dichlorophenyl)-5-(2-methoxyethoxy)pentan-1-one
CID 70626550
1-(4-chloro-3-fluorophenyl)-4-methoxybutan-1-one
CID 107996822
1-(3,4-difluorophenyl)-4-methoxybutan-1-one
CID 62622615
1-(3,4-dichlorophenyl)pentane-1,4-dione
CID 43608283
1-(3,4-dichlorophenyl)-4-(propan-2-ylamino)butan-1-one
CID 116558293
1-(4-fluoro-3-methoxyphenyl)-4-methoxybutan-1-one
CID 115815632
4-methoxy-1-(3-methoxyphenyl)butan-1-one
CID 62620743
1-(3,4-dinitrophenyl)-4-methoxybutan-1-one
CID 162135365
4-methoxy-1-phenylbutan-1-one;hydrochloride
CID 172691483
[3-(3,4-dichlorophenyl)-3-oxopropyl]-dimethylazanium chloride
CID 10968004
1-(4-chloro-3-methoxyphenyl)pentan-1-one
CID 79701046
1-(3,5-difluorophenyl)-4-methoxybutan-1-one
CID 62619901

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-4-methoxybutan-1-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-4-methoxybutan-1-one (CID 65091899) is 1-(3,4-dichlorophenyl)-4-methoxybutan-1-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-4-methoxybutan-1-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-4-methoxybutan-1-one is COCCCC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-4-methoxybutan-1-one?
The InChIKey is VXTLXOZSKOBXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O2/c1-15-6-2-3-11(14)8-4-5-9(12)10(13)7-8/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-4-methoxybutan-1-one?
1-(3,4-dichlorophenyl)-4-methoxybutan-1-one has a molecular weight of 247.12 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-4-methoxybutan-1-one is sourced from PubChem (CID 65091899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).