4-(4-chlorophenoxy)-1-(4-methylphenyl)butane-1,3-dione

C17H15ClO3 — CID 4263297

IUPAC4-(4-chlorophenoxy)-1-(4-methylphenyl)butane-1,3-dione
SMILESCc1ccc(C(=O)CC(=O)COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15ClO3/c1-12-2-4-13(5-3-12)17(20)10-15(19)11-21-16-8-6-14(18)7-9-16/h2-9H,10-11H2,1H3
InChIKeyLDTHJMYYRITOJR-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.87
Rot. Bonds6

About 4-(4-chlorophenoxy)-1-(4-methylphenyl)butane-1,3-dione

4-(4-chlorophenoxy)-1-(4-methylphenyl)butane-1,3-dione (PubChem CID 4263297) has the molecular formula C17H15ClO3 and a molecular weight of 302.76 g/mol. Its IUPAC name is 4-(4-chlorophenoxy)-1-(4-methylphenyl)butane-1,3-dione.

Molecular Properties

Compound Name4-(4-chlorophenoxy)-1-(4-methylphenyl)butane-1,3-dione
PubChem CID4263297
Molecular FormulaC17H15ClO3
Molecular Weight302.76 g/mol
Exact Mass302.07
IUPAC Name4-(4-chlorophenoxy)-1-(4-methylphenyl)butane-1,3-dione
SMILESCc1ccc(C(=O)CC(=O)COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H15ClO3/c1-12-2-4-13(5-3-12)17(20)10-15(19)11-21-16-8-6-14(18)7-9-16/h2-9H,10-11H2,1H3
InChIKeyLDTHJMYYRITOJR-UHFFFAOYSA-N
XLogP3.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenoxy)-1-(4-methylphenyl)butane-1,3-dione?
The IUPAC name of 4-(4-chlorophenoxy)-1-(4-methylphenyl)butane-1,3-dione (CID 4263297) is 4-(4-chlorophenoxy)-1-(4-methylphenyl)butane-1,3-dione.
What is the SMILES notation for 4-(4-chlorophenoxy)-1-(4-methylphenyl)butane-1,3-dione?
The canonical SMILES for 4-(4-chlorophenoxy)-1-(4-methylphenyl)butane-1,3-dione is Cc1ccc(C(=O)CC(=O)COc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenoxy)-1-(4-methylphenyl)butane-1,3-dione?
The InChIKey is LDTHJMYYRITOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO3/c1-12-2-4-13(5-3-12)17(20)10-15(19)11-21-16-8-6-14(18)7-9-16/h2-9H,10-11H2,1H3.
What are the key properties of 4-(4-chlorophenoxy)-1-(4-methylphenyl)butane-1,3-dione?
4-(4-chlorophenoxy)-1-(4-methylphenyl)butane-1,3-dione has a molecular weight of 302.76 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenoxy)-1-(4-methylphenyl)butane-1,3-dione is sourced from PubChem (CID 4263297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).