2,2,4-trichloro-4-(2-methylphenyl)-1-phenylbutan-1-one

C17H15Cl3O — CID 122398101

IUPAC2,2,4-trichloro-4-(2-methylphenyl)-1-phenylbutan-1-one
SMILESCc1ccccc1C(Cl)CC(Cl)(Cl)C(=O)c1ccccc1
InChIInChI=1S/C17H15Cl3O/c1-12-7-5-6-10-14(12)15(18)11-17(19,20)16(21)13-8-3-2-4-9-13/h2-10,15H,11H2,1H3
InChIKeyGUMLMVUXPIJQAF-UHFFFAOYSA-N
MW341.67 g/mol
LogP5.72
Rot. Bonds5

About 2,2,4-trichloro-4-(2-methylphenyl)-1-phenylbutan-1-one

2,2,4-trichloro-4-(2-methylphenyl)-1-phenylbutan-1-one (PubChem CID 122398101) has the molecular formula C17H15Cl3O and a molecular weight of 341.67 g/mol. Its IUPAC name is 2,2,4-trichloro-4-(2-methylphenyl)-1-phenylbutan-1-one.

Molecular Properties

Compound Name2,2,4-trichloro-4-(2-methylphenyl)-1-phenylbutan-1-one
PubChem CID122398101
Molecular FormulaC17H15Cl3O
Molecular Weight341.67 g/mol
Exact Mass340.02
IUPAC Name2,2,4-trichloro-4-(2-methylphenyl)-1-phenylbutan-1-one
SMILESCc1ccccc1C(Cl)CC(Cl)(Cl)C(=O)c1ccccc1
InChIInChI=1S/C17H15Cl3O/c1-12-7-5-6-10-14(12)15(18)11-17(19,20)16(21)13-8-3-2-4-9-13/h2-10,15H,11H2,1H3
InChIKeyGUMLMVUXPIJQAF-UHFFFAOYSA-N
XLogP5.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.67
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2,4-trichloro-4-(2-methylphenyl)-1-phenylbutan-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

5-chloro-5-(2-methylphenyl)pentan-2-one
CID 82126784
2-chloro-2-(2-methylphenyl)acetic acid
CID 23338325
2-methoxy-2-(2-methylphenyl)-1-phenylethanone
CID 71321553
2-methyl-1-phenyl-2-(2,4,6-trimethylphenyl)propan-1-one
CID 15629610
2-[(2-methylphenyl)-phenylmethyl]-1,3-diphenylpropane-1,3-dione
CID 102532176
1-(4-tert-butylphenyl)-2-(2-methylphenyl)-2-phenylethanone
CID 3391371
2-chloro-2-methoxy-1-phenylpropan-1-one
CID 89336045
2-chloro-N,N-dimethyl-2-(2-methylphenyl)ethanamine
CID 90158415
4,4-dimethyl-1,2-diphenylpentan-1-one
CID 78133328
acetic acid;(2-methylphenyl)methanediol
CID 71361235
amino (2S)-2-(2-methylphenyl)butanoate
CID 46912072
3-(methylamino)-3-(2-methylphenyl)propanoic acid
CID 65236485

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trichloro-4-(2-methylphenyl)-1-phenylbutan-1-one?
The IUPAC name of 2,2,4-trichloro-4-(2-methylphenyl)-1-phenylbutan-1-one (CID 122398101) is 2,2,4-trichloro-4-(2-methylphenyl)-1-phenylbutan-1-one.
What is the SMILES notation for 2,2,4-trichloro-4-(2-methylphenyl)-1-phenylbutan-1-one?
The canonical SMILES for 2,2,4-trichloro-4-(2-methylphenyl)-1-phenylbutan-1-one is Cc1ccccc1C(Cl)CC(Cl)(Cl)C(=O)c1ccccc1.
What is the InChIKey of 2,2,4-trichloro-4-(2-methylphenyl)-1-phenylbutan-1-one?
The InChIKey is GUMLMVUXPIJQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl3O/c1-12-7-5-6-10-14(12)15(18)11-17(19,20)16(21)13-8-3-2-4-9-13/h2-10,15H,11H2,1H3.
What are the key properties of 2,2,4-trichloro-4-(2-methylphenyl)-1-phenylbutan-1-one?
2,2,4-trichloro-4-(2-methylphenyl)-1-phenylbutan-1-one has a molecular weight of 341.67 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trichloro-4-(2-methylphenyl)-1-phenylbutan-1-one is sourced from PubChem (CID 122398101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).