4-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyloxane-3,5-dione

C20H19ClO3 — CID 67072682

IUPAC4-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyloxane-3,5-dione
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)COC(C)(C)C1=O
InChIInChI=1S/C20H19ClO3/c1-12-4-5-14(13-6-8-15(21)9-7-13)10-16(12)18-17(22)11-24-20(2,3)19(18)23/h4-10,18H,11H2,1-3H3
InChIKeyBZXZQEYMICEVOL-UHFFFAOYSA-N
MW342.82 g/mol
LogP4.35
Rot. Bonds2

About 4-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyloxane-3,5-dione

4-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyloxane-3,5-dione (PubChem CID 67072682) has the molecular formula C20H19ClO3 and a molecular weight of 342.82 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyloxane-3,5-dione.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyloxane-3,5-dione
PubChem CID67072682
Molecular FormulaC20H19ClO3
Molecular Weight342.82 g/mol
Exact Mass342.10
IUPAC Name4-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyloxane-3,5-dione
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)COC(C)(C)C1=O
InChIInChI=1S/C20H19ClO3/c1-12-4-5-14(13-6-8-15(21)9-7-13)10-16(12)18-17(22)11-24-20(2,3)19(18)23/h4-10,18H,11H2,1-3H3
InChIKeyBZXZQEYMICEVOL-UHFFFAOYSA-N
XLogP4.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 54.35
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-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyloxane-3,5-dione?
The IUPAC name of 4-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyloxane-3,5-dione (CID 67072682) is 4-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyloxane-3,5-dione.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyloxane-3,5-dione?
The canonical SMILES for 4-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyloxane-3,5-dione is Cc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)COC(C)(C)C1=O.
What is the InChIKey of 4-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyloxane-3,5-dione?
The InChIKey is BZXZQEYMICEVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO3/c1-12-4-5-14(13-6-8-15(21)9-7-13)10-16(12)18-17(22)11-24-20(2,3)19(18)23/h4-10,18H,11H2,1-3H3.
What are the key properties of 4-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyloxane-3,5-dione?
4-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyloxane-3,5-dione has a molecular weight of 342.82 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyloxane-3,5-dione is sourced from PubChem (CID 67072682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).