1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one

C13H17ClO2 — CID 104544879

IUPAC1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one
SMILESCOc1ccc(Cl)cc1C(=O)C(C)C(C)C
InChIInChI=1S/C13H17ClO2/c1-8(2)9(3)13(15)11-7-10(14)5-6-12(11)16-4/h5-9H,1-4H3
InChIKeyURZIJTUJYLTDMN-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.82
Rot. Bonds4

About 1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one

1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one (PubChem CID 104544879) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one
PubChem CID104544879
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one
SMILESCOc1ccc(Cl)cc1C(=O)C(C)C(C)C
InChIInChI=1S/C13H17ClO2/c1-8(2)9(3)13(15)11-7-10(14)5-6-12(11)16-4/h5-9H,1-4H3
InChIKeyURZIJTUJYLTDMN-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-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

2-bromo-2-chloro-1-(5-chloro-2-methoxyphenyl)ethanone
CID 116863835
3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 43157301
5-chloro-2-methoxybenzoate
CID 6933314
2-amino-3-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile
CID 131859135
1-(5-chloro-2-methoxyphenyl)-3,4-dimethylpentan-2-one
CID 114968584
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
(5-chloro-2-methoxyphenyl)-(5-fluoro-2-methoxyphenyl)methanone
CID 43339633
1-(5-chloro-2-methoxyphenyl)-4-methylpentan-1-one
CID 62791296
1-(5-chloro-2-methoxyphenyl)-2-pyridin-2-ylpropan-1-one
CID 66448751
1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 62789919
(5-chloro-2-methoxyphenyl)-(2,4-dichlorophenyl)methanone
CID 63492522
3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333812

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one (CID 104544879) is 1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one is COc1ccc(Cl)cc1C(=O)C(C)C(C)C.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one?
The InChIKey is URZIJTUJYLTDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-8(2)9(3)13(15)11-7-10(14)5-6-12(11)16-4/h5-9H,1-4H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one?
1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one has a molecular weight of 240.73 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one is sourced from PubChem (CID 104544879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).