3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one

C12H15ClO3 — CID 82185003

IUPAC3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
SMILESCOc1ccc(CC(Cl)C(C)=O)cc1OC
InChIInChI=1S/C12H15ClO3/c1-8(14)10(13)6-9-4-5-11(15-2)12(7-9)16-3/h4-5,7,10H,6H2,1-3H3
InChIKeyUJYIKEAAVMOTGT-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.44
Rot. Bonds5

About 3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one

3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one (PubChem CID 82185003) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one.

Molecular Properties

Compound Name3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
PubChem CID82185003
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
SMILESCOc1ccc(CC(Cl)C(C)=O)cc1OC
InChIInChI=1S/C12H15ClO3/c1-8(14)10(13)6-9-4-5-11(15-2)12(7-9)16-3/h4-5,7,10H,6H2,1-3H3
InChIKeyUJYIKEAAVMOTGT-UHFFFAOYSA-N
XLogP2.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-4-(3,4-dimethoxyphenyl)butan-2-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-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
3-chloro-4-(3-methoxy-4-phenylmethoxyphenyl)butan-2-one
CID 82185007
(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 130440860
4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 11276143
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
ethyl 3-chloro-4-(3,4-dimethoxyphenyl)butanoate
CID 82352130
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
2-chloro-1-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 82184943

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one?
The IUPAC name of 3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one (CID 82185003) is 3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one.
What is the SMILES notation for 3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one?
The canonical SMILES for 3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one is COc1ccc(CC(Cl)C(C)=O)cc1OC.
What is the InChIKey of 3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one?
The InChIKey is UJYIKEAAVMOTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-8(14)10(13)6-9-4-5-11(15-2)12(7-9)16-3/h4-5,7,10H,6H2,1-3H3.
What are the key properties of 3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one?
3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one has a molecular weight of 242.70 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one is sourced from PubChem (CID 82185003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).