1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one

C12H15ClO2 — CID 43161730

IUPAC1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
SMILESCOc1ccc(C(=O)CC(C)C)cc1Cl
InChIInChI=1S/C12H15ClO2/c1-8(2)6-11(14)9-4-5-12(15-3)10(13)7-9/h4-5,7-8H,6H2,1-3H3
InChIKeyABKQJSHAGKRNRO-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.58
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one

1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one (PubChem CID 43161730) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
PubChem CID43161730
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
SMILESCOc1ccc(C(=O)CC(C)C)cc1Cl
InChIInChI=1S/C12H15ClO2/c1-8(2)6-11(14)9-4-5-12(15-3)10(13)7-9/h4-5,7-8H,6H2,1-3H3
InChIKeyABKQJSHAGKRNRO-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one
CID 114873991
(3S)-1-(3-chloro-4-methoxyphenyl)-3-(4-methoxyphenyl)butan-1-one
CID 58534870
1-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)ethanone
CID 94271574
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161769
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one
CID 116830849
4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid
CID 10422570
(2S)-2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one
CID 93257982
2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one
CID 43144155
1-(3-chloro-4-methoxyphenyl)-2-phenylethanone
CID 18756159
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7486965
2-(3-chloro-4-methoxyanilino)-1-(3-chloro-4-methoxyphenyl)ethanone
CID 110823882

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one (CID 43161730) is 1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one is COc1ccc(C(=O)CC(C)C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one?
The InChIKey is ABKQJSHAGKRNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-8(2)6-11(14)9-4-5-12(15-3)10(13)7-9/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one?
1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one has a molecular weight of 226.70 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one is sourced from PubChem (CID 43161730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).