4-(4-chloro-2-methylphenoxy)-1-(4-methylphenyl)butane-1,3-dione

C18H17ClO3 — CID 3356718

IUPAC4-(4-chloro-2-methylphenoxy)-1-(4-methylphenyl)butane-1,3-dione
SMILESCc1ccc(C(=O)CC(=O)COc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C18H17ClO3/c1-12-3-5-14(6-4-12)17(21)10-16(20)11-22-18-8-7-15(19)9-13(18)2/h3-9H,10-11H2,1-2H3
InChIKeyJIOMQEKWMYJUHG-UHFFFAOYSA-N
MW316.78 g/mol
LogP4.18
Rot. Bonds6

About 4-(4-chloro-2-methylphenoxy)-1-(4-methylphenyl)butane-1,3-dione

4-(4-chloro-2-methylphenoxy)-1-(4-methylphenyl)butane-1,3-dione (PubChem CID 3356718) has the molecular formula C18H17ClO3 and a molecular weight of 316.78 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-1-(4-methylphenyl)butane-1,3-dione.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-1-(4-methylphenyl)butane-1,3-dione
PubChem CID3356718
Molecular FormulaC18H17ClO3
Molecular Weight316.78 g/mol
Exact Mass316.09
IUPAC Name4-(4-chloro-2-methylphenoxy)-1-(4-methylphenyl)butane-1,3-dione
SMILESCc1ccc(C(=O)CC(=O)COc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C18H17ClO3/c1-12-3-5-14(6-4-12)17(21)10-16(20)11-22-18-8-7-15(19)9-13(18)2/h3-9H,10-11H2,1-2H3
InChIKeyJIOMQEKWMYJUHG-UHFFFAOYSA-N
XLogP4.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-(4-chloro-2-methylphenoxy)-1-(4-methylphenyl)butane-1,3-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-1-(4-methylphenyl)butane-1,3-dione?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-1-(4-methylphenyl)butane-1,3-dione (CID 3356718) is 4-(4-chloro-2-methylphenoxy)-1-(4-methylphenyl)butane-1,3-dione.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-1-(4-methylphenyl)butane-1,3-dione?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-1-(4-methylphenyl)butane-1,3-dione is Cc1ccc(C(=O)CC(=O)COc2ccc(Cl)cc2C)cc1.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-1-(4-methylphenyl)butane-1,3-dione?
The InChIKey is JIOMQEKWMYJUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO3/c1-12-3-5-14(6-4-12)17(21)10-16(20)11-22-18-8-7-15(19)9-13(18)2/h3-9H,10-11H2,1-2H3.
What are the key properties of 4-(4-chloro-2-methylphenoxy)-1-(4-methylphenyl)butane-1,3-dione?
4-(4-chloro-2-methylphenoxy)-1-(4-methylphenyl)butane-1,3-dione has a molecular weight of 316.78 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-1-(4-methylphenyl)butane-1,3-dione is sourced from PubChem (CID 3356718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).